2-[4-(2,3-Dioxo-7-trifluoromethyl-2,3-dihydroindol-1-ylmethyl)benzyl]isothiourea hydrobromide

ID: ALA4755837

Chembl Id: CHEMBL4755837

PubChem CID: 155235322

Max Phase: Preclinical

Molecular Formula: C18H15BrF3N3O2S

Molecular Weight: 393.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cccc(C(F)(F)F)c32)cc1

Standard InChI:  InChI=1S/C18H14F3N3O2S.BrH/c19-18(20,21)13-3-1-2-12-14(13)24(16(26)15(12)25)8-10-4-6-11(7-5-10)9-27-17(22)23;/h1-7H,8-9H2,(H3,22,23);1H

Standard InChI Key:  OHCHONGYZOJPLR-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: 393.39

Molecular Weight (Monoisotopic): 393.0759

AlogP: 3.56

#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: 3.48

CX LogD: 1.14

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -0.94

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