N-(4-(benzhydryloxy)benzyl)-1H-pyrazole-1-carboxamide

ID: ALA4460519

Chembl Id: CHEMBL4460519

PubChem CID: 155527970

Max Phase: Preclinical

Molecular Formula: C24H21N3O2

Molecular Weight: 383.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(OC(c2ccccc2)c2ccccc2)cc1)n1cccn1

Standard InChI:  InChI=1S/C24H21N3O2/c28-24(27-17-7-16-26-27)25-18-19-12-14-22(15-13-19)29-23(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-17,23H,18H2,(H,25,28)

Standard InChI Key:  OEFIQXLJLCSBCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460519

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 383.45

Molecular Weight (Monoisotopic): 383.1634

AlogP: 4.81

#Rotatable Bonds: 6

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.12

References

1. Otrubova K, Chatterjee S, Ghimire S, Cravatt BF, Boger DL..  (2019)  N-Acyl pyrazoles: Effective and tunable inhibitors of serine hydrolases.,  27  (8): [PMID:30879861] [10.1016/j.bmc.2019.03.020]

Source

Source(1):

• Scientific Literature