ID: ALA3314197

Max Phase: Preclinical

Molecular Formula: C28H21BrClN5O2S

Molecular Weight: 606.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(C2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1

Standard InChI:  InChI=1S/C28H21BrClN5O2S/c1-34(2)19-10-5-16(6-11-19)23-14-22(15-3-8-18(30)9-4-15)33-35(23)28-32-27(37)25(38-28)24-20-13-17(29)7-12-21(20)31-26(24)36/h3-13,23H,14H2,1-2H3,(H,31,36)/b25-24-

Standard InChI Key:  BWTDHNPBRTZOAZ-IZHYLOQSSA-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: 606.93

Molecular Weight (Monoisotopic): 605.0288

AlogP: 6.31

#Rotatable Bonds: 3

Polar Surface Area: 77.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.00

CX Basic pKa: 4.83

CX LogP: 5.77

CX LogD: 5.77

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.30

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