ID: ALA3314189

Max Phase: Preclinical

Molecular Formula: C26H17ClN4O2S

Molecular Weight: 484.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N=C(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)S/C1=C1\C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C26H17ClN4O2S/c27-17-12-10-16(11-13-17)21-14-20(15-6-2-1-3-7-15)30-31(21)26-29-25(33)23(34-26)22-18-8-4-5-9-19(18)28-24(22)32/h1-13,21H,14H2,(H,28,32)/b23-22-

Standard InChI Key:  QBNVLRMHGHZZGG-FCQUAONHSA-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: 484.97

Molecular Weight (Monoisotopic): 484.0761

AlogP: 5.48

#Rotatable Bonds: 2

Polar Surface Area: 74.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.03

CX Basic pKa: 1.48

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.09

References

1. Avdieiev S, Gera L, Havrylyuk D, Hodges RS, Lesyk R, Ribrag V, Vassetzky Y, Kavsan V..  (2014)  Bradykinin antagonists and thiazolidinone derivatives as new potential anti-cancer compounds.,  22  (15): [PMID:25012567] [10.1016/j.bmc.2014.06.046]

Source

Source(1):

• Scientific Literature