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

ID: ALA4456685

Chembl Id: CHEMBL4456685

PubChem CID: 155525932

Max Phase: Preclinical

Molecular Formula: C36H38N4O3

Molecular Weight: 574.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnn(C(=O)N(C)CCN(C)C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C36H38N4O3/c1-28-24-37-40(25-28)36(41)39(3)23-22-38(2)35(31-14-18-33(19-15-31)42-26-29-10-6-4-7-11-29)32-16-20-34(21-17-32)43-27-30-12-8-5-9-13-30/h4-21,24-25,35H,22-23,26-27H2,1-3H3

Standard InChI Key:  RSJPVIDTPXDJOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456685

   ---

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: 574.73

Molecular Weight (Monoisotopic): 574.2944

AlogP: 6.97

#Rotatable Bonds: 12

Polar Surface Area: 59.83

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.94

CX LogP: 6.89

CX LogD: 6.23

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: -0.80

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