ID: ALA3314195

Max Phase: Preclinical

Molecular Formula: C26H15Br2ClN4O2S

Molecular Weight: 642.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N=C(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21

Standard InChI:  InChI=1S/C26H15Br2ClN4O2S/c27-15-5-1-13(2-6-15)20-12-21(14-3-8-17(29)9-4-14)33(32-20)26-31-25(35)23(36-26)22-18-11-16(28)7-10-19(18)30-24(22)34/h1-11,21H,12H2,(H,30,34)/b23-22-

Standard InChI Key:  VAPOSDUSVFRAHF-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: 642.76

Molecular Weight (Monoisotopic): 639.8971

AlogP: 7.01

#Rotatable Bonds: 2

Polar Surface Area: 74.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.00

CX Basic pKa: 0.92

CX LogP: 6.43

CX LogD: 6.43

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.18

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