SID17406982

ID: ALA1508008

Chembl Id: CHEMBL1508008

Cas Number: 615280-08-5

PubChem CID: 1653629

Max Phase: Preclinical

Molecular Formula: C17H18N2OS

Molecular Weight: 298.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(OCCCSc2nc3ccccc3[nH]2)c1

Standard InChI:  InChI=1S/C17H18N2OS/c1-13-6-4-7-14(12-13)20-10-5-11-21-17-18-15-8-2-3-9-16(15)19-17/h2-4,6-9,12H,5,10-11H2,1H3,(H,18,19)

Standard InChI Key:  DAHFXZPZJRHHDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1508008

   3-(1H-benzimidazol-2-ylsulfanyl)propyl 3-methylphenyl ether

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: 298.41

Molecular Weight (Monoisotopic): 298.1140

AlogP: 4.43

#Rotatable Bonds: 6

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.48

CX Basic pKa: 4.26

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.54

Np Likeness Score: -1.89

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays