N-cyclohexyl-4-(3-(quinolin-2-yl)-1,2,4-oxadiazol-5-yl)piperazine-1-carboxamide

ID: ALA1823865

Chembl Id: CHEMBL1823865

PubChem CID: 56668936

Max Phase: Preclinical

Molecular Formula: C22H26N6O2

Molecular Weight: 406.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCCCC1)N1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1

Standard InChI:  InChI=1S/C22H26N6O2/c29-21(23-17-7-2-1-3-8-17)27-12-14-28(15-13-27)22-25-20(26-30-22)19-11-10-16-6-4-5-9-18(16)24-19/h4-6,9-11,17H,1-3,7-8,12-15H2,(H,23,29)

Standard InChI Key:  JYXOBNUYKRNJJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823865

   N-cyclohexyl-4-(3-quinolin-2-yl-1,2,4-oxadiazol-5-yl)piperazine-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: 406.49

Molecular Weight (Monoisotopic): 406.2117

AlogP: 3.45

#Rotatable Bonds: 3

Polar Surface Area: 87.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -1.68

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