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

ID: ALA4446082

Chembl Id: CHEMBL4446082

PubChem CID: 155518073

Max Phase: Preclinical

Molecular Formula: C35H34N4O3

Molecular Weight: 558.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N1CCN(C(c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)CC1)n1cccn1

Standard InChI:  InChI=1S/C35H34N4O3/c40-35(39-21-7-20-36-39)38-24-22-37(23-25-38)34(30-12-16-32(17-13-30)41-26-28-8-3-1-4-9-28)31-14-18-33(19-15-31)42-27-29-10-5-2-6-11-29/h1-21,34H,22-27H2

Standard InChI Key:  ZGNZWTTYFNVIQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446082

   ---

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: 558.68

Molecular Weight (Monoisotopic): 558.2631

AlogP: 6.42

#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: 6.29

CX LogP: 6.20

CX LogD: 6.17

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -0.98

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