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

ID: ALA3237389

Chembl Id: CHEMBL3237389

PubChem CID: 86276235

Max Phase: Preclinical

Molecular Formula: C30H29ClF3N3O2

Molecular Weight: 442.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C28H28ClN3.C2HF3O2/c29-25-13-11-23(12-14-25)26-21-27(31-30-26)28(24-9-5-2-6-10-24)16-19-32(20-17-28)18-15-22-7-3-1-4-8-22;3-2(4,5)1(6)7/h1-14,21H,15-20H2,(H,30,31);(H,6,7)

Standard InChI Key:  NLNWRRDQWFADBO-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: 442.01

Molecular Weight (Monoisotopic): 441.1972

AlogP: 6.35

#Rotatable Bonds: 6

Polar Surface Area: 31.92

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.68

CX LogP: 6.77

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.85

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