1-(1-acetylpiperidin-4-yl)-3-((trans)-4-(3,5-difluorophenyl)cyclohexyl)-1-methylurea

ID: ALA257940

Chembl Id: CHEMBL257940

PubChem CID: 10293988

Max Phase: Preclinical

Molecular Formula: C21H29F2N3O2

Molecular Weight: 393.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(N(C)C(=O)N[C@H]2CC[C@H](c3cc(F)cc(F)c3)CC2)CC1

Standard InChI:  InChI=1S/C21H29F2N3O2/c1-14(27)26-9-7-20(8-10-26)25(2)21(28)24-19-5-3-15(4-6-19)16-11-17(22)13-18(23)12-16/h11-13,15,19-20H,3-10H2,1-2H3,(H,24,28)/t15-,19-

Standard InChI Key:  WZHXVKWOVBWNIB-RHDGDCLCSA-N

Alternative Forms

1. Parent:

   

   ALA257940

   1-(1-Acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea

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: 393.48

Molecular Weight (Monoisotopic): 393.2228

AlogP: 3.64

#Rotatable Bonds: 3

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.05

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.85

Np Likeness Score: -1.45

References

1. Li G, Stamford AW, Huang Y, Cheng KC, Cook J, Farley C, Gao J, Ghibaudi L, Greenlee WJ, Guzzi M, van Heek M, Hwa JJ, Kelly J, Mullins D, Parker EM, Wainhaus S, Zhang X..  (2008)  Discovery of novel orally active ureido NPY Y5 receptor antagonists.,  18  (3): [PMID:18160282] [10.1016/j.bmcl.2007.11.132]

Source

Source(1):

• Scientific Literature