4-(3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)-1-phenethyl-4-phenylpiperidine trifluoracetic acid

ID: ALA3237391

Chembl Id: CHEMBL3237391

PubChem CID: 71238141

Max Phase: Preclinical

Molecular Formula: C31H31F4N3O2

Molecular Weight: 439.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccc2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C29H30FN3.C2HF3O2/c1-32-28(22-27(31-32)24-12-14-26(30)15-13-24)29(25-10-6-3-7-11-25)17-20-33(21-18-29)19-16-23-8-4-2-5-9-23;3-2(4,5)1(6)7/h2-15,22H,16-21H2,1H3;(H,6,7)

Standard InChI Key:  JIENDHVEWFPTOW-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: 439.58

Molecular Weight (Monoisotopic): 439.2424

AlogP: 5.85

#Rotatable Bonds: 6

Polar Surface Area: 21.06

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 6.43

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.95

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