N-(2-((bis(4-(benzyloxy)phenyl)methyl)(methyl)amino)ethyl)-4-cyano-N-methyl-1H-pyrazole-1-carboxamide

ID: ALA4524362

Chembl Id: CHEMBL4524362

PubChem CID: 155520173

Max Phase: Preclinical

Molecular Formula: C36H35N5O3

Molecular Weight: 585.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCN(C)C(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1)C(=O)n1cc(C#N)cn1

Standard InChI:  InChI=1S/C36H35N5O3/c1-39(21-22-40(2)36(42)41-25-30(23-37)24-38-41)35(31-13-17-33(18-14-31)43-26-28-9-5-3-6-10-28)32-15-19-34(20-16-32)44-27-29-11-7-4-8-12-29/h3-20,24-25,35H,21-22,26-27H2,1-2H3

Standard InChI Key:  OSMAFDPQOFGULO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524362

   ---

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: 585.71

Molecular Weight (Monoisotopic): 585.2740

AlogP: 6.53

#Rotatable Bonds: 12

Polar Surface Area: 83.62

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.94

CX LogP: 6.23

CX LogD: 5.58

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -0.83

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