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

ID: ALA4798414

Chembl Id: CHEMBL4798414

PubChem CID: 155235313

Max Phase: Preclinical

Molecular Formula: C17H15BrFN3O2S

Molecular Weight: 343.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(F)ccc32)cc1

Standard InChI:  InChI=1S/C17H14FN3O2S.BrH/c18-12-5-6-14-13(7-12)15(22)16(23)21(14)8-10-1-3-11(4-2-10)9-24-17(19)20;/h1-7H,8-9H2,(H3,19,20);1H

Standard InChI Key:  CUDOVIRTPQEIRT-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: 343.38

Molecular Weight (Monoisotopic): 343.0791

AlogP: 2.68

#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: 2.74

CX LogD: 0.40

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -1.23

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