2-(4-(3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)-1-phenethylpiperidin-4-yl)pyridine trifluoracetic acid

ID: ALA3237393

Chembl Id: CHEMBL3237393

PubChem CID: 86276247

Max Phase: Preclinical

Molecular Formula: C30H30F4N4O2

Molecular Weight: 440.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H29FN4.C2HF3O2/c1-32-27(21-25(31-32)23-10-12-24(29)13-11-23)28(26-9-5-6-17-30-26)15-19-33(20-16-28)18-14-22-7-3-2-4-8-22;3-2(4,5)1(6)7/h2-13,17,21H,14-16,18-20H2,1H3;(H,6,7)

Standard InChI Key:  UVWNKBDPYAQETP-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

Calculated Properties

Molecular Weight: 440.57

Molecular Weight (Monoisotopic): 440.2376

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 33.95

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 5.60

CX LogD: 3.68

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.17

References

1. Graham TH, Shu M, Verras A, Chen Q, Garcia-Calvo M, Li X, Lisnock J, Tong X, Tung EC, Wiltsie J, Hale JJ, Pinto S, Shen DM..  (2014)  Pyrazoles as non-classical bioisosteres in prolylcarboxypeptidase (PrCP) inhibitors.,  24  (7): [PMID:24636945] [10.1016/j.bmcl.2014.02.070]

Source

Source(1):

• Scientific Literature