2-((2-((2,4,5-Trichlorophenyl)thio)ethyl)thio)-1H-benzo[d]imidazole

ID: ALA4208212

Chembl Id: CHEMBL4208212

PubChem CID: 145978414

Max Phase: Preclinical

Molecular Formula: C15H11Cl3N2S2

Molecular Weight: 389.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1cc(Cl)c(SCCSc2nc3ccccc3[nH]2)cc1Cl

Standard InChI:  InChI=1S/C15H11Cl3N2S2/c16-9-7-11(18)14(8-10(9)17)21-5-6-22-15-19-12-3-1-2-4-13(12)20-15/h1-4,7-8H,5-6H2,(H,19,20)

Standard InChI Key:  JFWWPFXQQQNNSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4208212

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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: 389.76

Molecular Weight (Monoisotopic): 387.9429

AlogP: 6.41

#Rotatable Bonds: 5

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.47

CX Basic pKa: 4.25

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: -1.66

References

1. Gräßle S, Susanto S, Sievers S, Tavsan E, Nieger M, Jung N, Bräse S..  (2017)  Synthesis and Investigation of S-Substituted 2-Mercaptobenzoimidazoles as Inhibitors of Hedgehog Signaling.,  8  (9): [PMID:28947939] [10.1021/acsmedchemlett.7b00100]

Source

Source(1):

• Scientific Literature