SID4259635

ID: ALA1534716

Chembl Id: CHEMBL1534716

PubChem CID: 867564

Max Phase: Preclinical

Molecular Formula: C19H15N3O2

Molecular Weight: 317.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccco1

Standard InChI:  InChI=1S/C19H15N3O2/c23-18(17-11-6-12-24-17)21-19-20-15-9-4-5-10-16(15)22(19)13-14-7-2-1-3-8-14/h1-12H,13H2,(H,20,21,23)

Standard InChI Key:  OSPHJMBEJMGAQA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1534716

   N-(1-benzylbenzimidazol-2-yl)furan-2-carboxamide

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: 317.35

Molecular Weight (Monoisotopic): 317.1164

AlogP: 3.93

#Rotatable Bonds: 4

Polar Surface Area: 60.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.35

CX Basic pKa: 2.03

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Sharma SH, Pablo JL, Montesinos MS, Greka A, Hopkins CR..  (2019)  Design, synthesis and characterization of novel N-heterocyclic-1-benzyl-1H-benzo[d]imidazole-2-amines as selective TRPC5 inhibitors leading to the identification of the selective compound, AC1903.,  29  (2): [PMID:30538066] [10.1016/j.bmcl.2018.12.007]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays