N-(2-chlorophenyl)-4-(3-(1-methyl-1H-benzo[d]imidazol-2-yl)-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

ID: ALA1823616

Chembl Id: CHEMBL1823616

PubChem CID: 56668924

Max Phase: Preclinical

Molecular Formula: C22H21ClN6O2

Molecular Weight: 436.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(-c2noc(C3CCN(C(=O)Nc4ccccc4Cl)CC3)n2)nc2ccccc21

Standard InChI:  InChI=1S/C22H21ClN6O2/c1-28-18-9-5-4-8-17(18)24-20(28)19-26-21(31-27-19)14-10-12-29(13-11-14)22(30)25-16-7-3-2-6-15(16)23/h2-9,14H,10-13H2,1H3,(H,25,30)

Standard InChI Key:  IQXSYOGKVODARC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823616

   N-(2-chlorophenyl)-4-[3-(1-methylbenzimidazol-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-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: 436.90

Molecular Weight (Monoisotopic): 436.1415

AlogP: 4.69

#Rotatable Bonds: 3

Polar Surface Area: 89.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.07

CX Basic pKa: 2.62

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -2.08

References

1. Ontoria JM, Bufi LL, Torrisi C, Bresciani A, Giomini C, Rowley M, Serafini S, Bin H, Hao W, Steinkühler C, Jones P..  (2011)  Identification of a series of 4-[3-(quinolin-2-yl)-1,2,4-oxadiazol-5-yl]piperazinyl ureas as potent smoothened antagonist hedgehog pathway inhibitors.,  21  (18): [PMID:21803580] [10.1016/j.bmcl.2011.07.031]

Source

Source(1):

• Scientific Literature