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

ID: ALA4532522

Chembl Id: CHEMBL4532522

PubChem CID: 155547686

Max Phase: Preclinical

Molecular Formula: C25H20N4O2

Molecular Weight: 408.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnn(C(=O)NCc2ccc(OC(c3ccccc3)c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C25H20N4O2/c26-15-20-17-28-29(18-20)25(30)27-16-19-11-13-23(14-12-19)31-24(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,17-18,24H,16H2,(H,27,30)

Standard InChI Key:  BOSXOYYJOHVQBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4532522

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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: 408.46

Molecular Weight (Monoisotopic): 408.1586

AlogP: 4.68

#Rotatable Bonds: 6

Polar Surface Area: 79.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.06

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