2-[4-(5,7-Dibromo-2,3-dioxo-2,3-dihydroindol-1-ylmethyl)benzyl]isothiourea hydrobromide

ID: ALA4745360

Chembl Id: CHEMBL4745360

PubChem CID: 155235332

Max Phase: Preclinical

Molecular Formula: C17H14Br3N3O2S

Molecular Weight: 483.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1

Standard InChI:  InChI=1S/C17H13Br2N3O2S.BrH/c18-11-5-12-14(13(19)6-11)22(16(24)15(12)23)7-9-1-3-10(4-2-9)8-25-17(20)21;/h1-6H,7-8H2,(H3,20,21);1H

Standard InChI Key:  ITNWMLCBAZGWRJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 483.19

Molecular Weight (Monoisotopic): 480.9095

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 87.25

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.54

CX LogP: 4.14

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: -0.78

References

1. Dinavahi,SS.; Gowda,R.; Bazewicz,CG.; Battu,MB.; Lin,JM.; Chitren,RJ.; Pandey,MK.; Amin,S.; Robertson,GP.; Gowda,K..  (2020)  Design, synthesis characterization and biological evaluation of novel multi-isoform ALDH inhibitors as potential anticancer agents.,  187  [PMID:31887569] [10.1016/j.ejmech.2019.111962]

Source

Source(1):

• Scientific Literature