ID: ALA2436724

Max Phase: Preclinical

Molecular Formula: C14H11ClN4O3S2

Molecular Weight: 382.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Nc1ccc(O)c(Sc2ncn[nH]2)c1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C14H11ClN4O3S2/c15-9-1-4-11(5-2-9)24(21,22)19-10-3-6-12(20)13(7-10)23-14-16-8-17-18-14/h1-8,19-20H,(H,16,17,18)

Standard InChI Key:  RSHGQATUUXQKGC-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: 382.85

Molecular Weight (Monoisotopic): 381.9961

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 107.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.64

CX Basic pKa: 0.71

CX LogP: 3.25

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -2.00

References

1. Xu F, Zhang L, Jia Y, Wang X, Li X, Wen Q, Zhang Y, Xu W..  (2013)  Discovery of 4-amino-2-(thio)phenol derivatives as novel protein kinase and angiogenesis inhibitors for the treatment of cancer: synthesis and biological evaluation. Part II.,  69  [PMID:24036042] [10.1016/j.ejmech.2013.07.056]

Source

Source(1):

• Scientific Literature