(4-(bis(4-(benzyloxy)phenyl)methyl)piperazin-1-yl)(4-methyl-1H-pyrazol-1-yl)methanone

ID: ALA4457878

Chembl Id: CHEMBL4457878

PubChem CID: 155525568

Max Phase: Preclinical

Molecular Formula: C36H36N4O3

Molecular Weight: 572.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnn(C(=O)N2CCN(C(c3ccc(OCc4ccccc4)cc3)c3ccc(OCc4ccccc4)cc3)CC2)c1

Standard InChI:  InChI=1S/C36H36N4O3/c1-28-24-37-40(25-28)36(41)39-22-20-38(21-23-39)35(31-12-16-33(17-13-31)42-26-29-8-4-2-5-9-29)32-14-18-34(19-15-32)43-27-30-10-6-3-7-11-30/h2-19,24-25,35H,20-23,26-27H2,1H3

Standard InChI Key:  HNZWATLSOOWBEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457878

   ---

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: 572.71

Molecular Weight (Monoisotopic): 572.2787

AlogP: 6.72

#Rotatable Bonds: 9

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: 6.30

CX LogP: 6.71

CX LogD: 6.68

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -0.92

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