N-(2-((3-(benzyloxy)benzyl)(methyl)amino)ethyl)-4-cyano-N-methyl-1H-pyrazole-1-carboxamide

ID: ALA4542355

Chembl Id: CHEMBL4542355

PubChem CID: 155551280

Max Phase: Preclinical

Molecular Formula: C23H25N5O2

Molecular Weight: 403.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CCN(C)C(=O)n1cc(C#N)cn1)Cc1cccc(OCc2ccccc2)c1

Standard InChI:  InChI=1S/C23H25N5O2/c1-26(11-12-27(2)23(29)28-17-21(14-24)15-25-28)16-20-9-6-10-22(13-20)30-18-19-7-4-3-5-8-19/h3-10,13,15,17H,11-12,16,18H2,1-2H3

Standard InChI Key:  SLOJOFQWJADZKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542355

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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: 403.49

Molecular Weight (Monoisotopic): 403.2008

AlogP: 3.37

#Rotatable Bonds: 8

Polar Surface Area: 74.39

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.92

CX LogP: 2.88

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -1.47

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