I JavaScript sembrano essere disabilitati nel tuo browser. Per una migliore esperienza sul nostro sito, assicurati di attivare i javascript nel tuo browser.

Toggle Nav

Cerca

Ordine rapido SDS / CoA struttura Massivo e personalizzato

Confronta i prodotti

Account

Impostazioni

Lingua

྾

340,000+ prodotti di ricerca · Triple ISO certified · COA & SDS Disponibile per ogni prodotto · Spedizione lo stesso giorno su articoli in magazzino

Home
Compounds
ALA5316213

MRT67307 HCl

ID: ALA5316213

Max Phase: Preclinical

Molecular Formula: C26H38Cl2N6O2

Molecular Weight: 464.61

This compound is not in our inventory system

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Nomi e identificatori

Canonical SMILES: Cl.Cl.O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1

Standard InChI: InChI=1S/C26H36N6O2.2ClH/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32;;/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31);2*1H

Standard InChI Key: ZIKXPHATVRPOQG-UHFFFAOYSA-N

Molfile:

     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.9564   -1.5540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4273   -1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1375   -2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -3.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -2.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -2.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216   -3.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114   -2.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -4.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -3.3059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117   -3.3108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275   -2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1417   -3.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -2.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9148   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -3.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279   -4.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -4.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.7852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 19 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 29  1  0
 34 22  1  0
 35 34  1  0
 22 35  1  0
M  END

Obiettivi associati (non umani)

Schistosoma mansoni (6170 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Disponibilita': No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	Riferimenti

Meccanismi d'azione

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	Riferimenti

Calculated Properties

Molecular Weight: 464.61	Molecular Weight (Monoisotopic): 464.2900	AlogP: 3.65	#Rotatable Bonds: 11
Polar Surface Area: 91.41	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.87	CX Basic pKa: 6.80	CX LogP: 3.05	CX LogD: 2.95
Aromatic Rings: 2	Heavy Atoms: 34	QED Weighted: 0.44	Np Likeness Score: -1.64

Riferimenti

1. Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine F. Thomas, Matthew Berriman, Karl F. Hoffmann. (2023) Using ChEMBL to complement schistosome drug discovery, [10.6019/CHEMBL5096127]

Sorgente

Sorgente(1):

Cardiff Schistosomiasis Dataset 2023

🔙[Back to Compounds]

Desidera che le inviamo un messaggio quando avremo sconti disponibili?

Ricordamelo più tardi

Grazie! Controlli la sua casella di posta per confermare.

Ops! Le notifiche sono disabilitate.

Products are supplied to verified businesses, institutions, and qualified professionals for research and development use only. Not for use in humans, animals, diagnosis, or therapy.