2-((2-(4-Methyl-2-nitrophenoxy)ethyl)thio)-1H-benzo[d]imidazole

ID: ALA4212035

Chembl Id: CHEMBL4212035

PubChem CID: 145966942

Max Phase: Preclinical

Molecular Formula: C16H15N3O3S

Molecular Weight: 329.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCCSc2nc3ccccc3[nH]2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C16H15N3O3S/c1-11-6-7-15(14(10-11)19(20)21)22-8-9-23-16-17-12-4-2-3-5-13(12)18-16/h2-7,10H,8-9H2,1H3,(H,17,18)

Standard InChI Key:  OWVFFDKHUKLNJK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4212035

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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: 329.38

Molecular Weight (Monoisotopic): 329.0834

AlogP: 3.95

#Rotatable Bonds: 6

Polar Surface Area: 81.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.46

CX Basic pKa: 4.24

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.32

Np Likeness Score: -2.12

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