1-Phenyl-5-[6-(2-piperidin-1-yl-ethoxy)-pyridin-3-yl]-1H-benzoimidazole

ID: ALA82069

Chembl Id: CHEMBL82069

Cas Number: 221636-22-2

PubChem CID: 5329405

Max Phase: Preclinical

Molecular Formula: C25H26N4O

Molecular Weight: 398.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)nc4)ccc32)cc1

Standard InChI:  InChI=1S/C25H26N4O/c1-3-7-22(8-4-1)29-19-27-23-17-20(9-11-24(23)29)21-10-12-25(26-18-21)30-16-15-28-13-5-2-6-14-28/h1,3-4,7-12,17-19H,2,5-6,13-16H2

Standard InChI Key:  VXZJDAXLBCMRRZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA82069

   Benzimidazole deriv. 5

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: 398.51

Molecular Weight (Monoisotopic): 398.2107

AlogP: 4.95

#Rotatable Bonds: 6

Polar Surface Area: 43.18

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.52

CX LogP: 4.88

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.65

References

1. Bilodeau MT, Cunningham AM, Koester TJ, Ciecko PA, Coll KE, Huckle WR, Hungate RW, Kendall RL, McFall RC, Mao X, Rutledge RZ, Thomas KA..  (2003)  Design and synthesis of 1,5-diarylbenzimidazoles as inhibitors of the VEGF-receptor KDR.,  13  (15): [PMID:12852948] [10.1016/s0960-894x(03)00485-2]

Source

Source(1):

• Scientific Literature