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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

Nombres e identificadores

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

Objetivos asociados (no humanos)

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	Disponibilidad: No	Prodrug: No

Drug Indications

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

Mecanismos de acción

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

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

Referencias

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]

Source

Source(1):

Cardiff Schistosomiasis Dataset 2023

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