JavaScriptがお使いのブラウザで無効になっているようです。" 我々のサイトを最善の状態でみるために、ブラウザのjavascriptをオンにしてください

言語

྾

224,000+ 研究の概要 · Triple ISO certified · COA & SDS すべての製品に適用 · 在庫品は当日出荷

ホーム
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

名前と識別子

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

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	在庫状況: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	参考文献

作用メカニズム

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	参考文献

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

参考文献

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

🔙[Back to Compounds]

Shall we send you a message when we have discounts available?

Remind me later

Thank you! Please check your email inbox to confirm.

Oops! Notifications are disabled.

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.

MRT67307 HCl

名前と識別子

関連ターゲット（非人間）

Molecule Features

Drug Indications

作用メカニズム

Calculated Properties

参考文献

Source