ID: ALA3763166

Max Phase: Preclinical

Molecular Formula: C14H12BrN3O3S

Molecular Weight: 382.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1Cc2cc(S(=O)(=O)NNc3ccc(Br)cc3)ccc2N1

Standard InChI:  InChI=1S/C14H12BrN3O3S/c15-10-1-3-11(4-2-10)17-18-22(20,21)12-5-6-13-9(7-12)8-14(19)16-13/h1-7,17-18H,8H2,(H,16,19)

Standard InChI Key:  LLUSLQOHYIRJHX-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: 382.24

Molecular Weight (Monoisotopic): 380.9783

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 87.30

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.96

CX Basic pKa:

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -1.64

References

1. Lin SY, Yeh TK, Kuo CC, Song JS, Cheng MF, Liao FY, Chao MW, Huang HL, Chen YL, Yang CY, Wu MH, Hsieh CL, Hsiao W, Peng YH, Wu JS, Lin LM, Sun M, Chao YS, Shih C, Wu SY, Pan SL, Hung MS, Ueng SH..  (2016)  Phenyl Benzenesulfonylhydrazides Exhibit Selective Indoleamine 2,3-Dioxygenase Inhibition with Potent in Vivo Pharmacodynamic Activity and Antitumor Efficacy.,  59  (1): [PMID:26653033] [10.1021/acs.jmedchem.5b01640]

Source

Source(1):

• Scientific Literature