ID: ALA3314194

Max Phase: Preclinical

Molecular Formula: C26H16BrClN4O2S

Molecular Weight: 563.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N=C(N2N=C(c3ccc(Br)cc3)CC2c2ccc(Cl)cc2)S/C1=C1\C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C26H16BrClN4O2S/c27-16-9-5-14(6-10-16)20-13-21(15-7-11-17(28)12-8-15)32(31-20)26-30-25(34)23(35-26)22-18-3-1-2-4-19(18)29-24(22)33/h1-12,21H,13H2,(H,29,33)/b23-22-

Standard InChI Key:  KVEWWFSHMRXNLT-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: 563.86

Molecular Weight (Monoisotopic): 561.9866

AlogP: 6.25

#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: 11.03

CX Basic pKa: 1.16

CX LogP: 5.67

CX LogD: 5.67

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.15

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