ID: ALA1459698

Max Phase: Preclinical

Molecular Formula: C20H18N4

Molecular Weight: 314.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(Cn2c(NCc3ccccn3)nc3ccccc32)cc1

Standard InChI:  InChI=1S/C20H18N4/c1-2-8-16(9-3-1)15-24-19-12-5-4-11-18(19)23-20(24)22-14-17-10-6-7-13-21-17/h1-13H,14-15H2,(H,22,23)

Standard InChI Key:  BOWMCSHKWFSTMZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 314.39

Molecular Weight (Monoisotopic): 314.1531

AlogP: 4.09

#Rotatable Bonds: 5

Polar Surface Area: 42.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.43

CX LogP: 3.95

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -1.78

References

1. PubChem BioAssay data set, 

2. 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