N'-(4-Bromophenyl)-2-oxo-2,3-dihydro-1H-indole-5-sulfonyl Hydrazide

ID: ALA3763166

Chembl Id: CHEMBL3763166

PubChem CID: 127037878

Max Phase: Preclinical

Molecular Formula: C14H12BrN3O3S

Molecular Weight: 382.24

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA3763166

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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

Calculated 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: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

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