ID: ALA2041732

Max Phase: Preclinical

Molecular Formula: C20H17ClN4O2S

Molecular Weight: 412.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nnc(SCc2ccccc2Cl)n1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C20H17ClN4O2S/c1-2-7-17-22-23-20(28-12-13-8-3-6-11-16(13)21)24(17)25-18(26)14-9-4-5-10-15(14)19(25)27/h3-6,8-11H,2,7,12H2,1H3

Standard InChI Key:  DHQPYZPPJMYBIA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 412.90

Molecular Weight (Monoisotopic): 412.0761

AlogP: 4.11

#Rotatable Bonds: 6

Polar Surface Area: 68.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.22

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.65

References

1. Zhao PL, Ma WF, Duan AN, Zou M, Yan YC, You WW, Wu SG..  (2012)  One-pot synthesis of novel isoindoline-1,3-dione derivatives bearing 1,2,4-triazole moiety and their preliminary biological evaluation.,  54  [PMID:22809558] [10.1016/j.ejmech.2012.06.041]

Source

Source(1):

• Scientific Literature