1-(4-(bis(4-(benzyloxy)phenyl)methyl)piperazine-1-carbonyl)-1H-pyrazole-4-carbonitrile

ID: ALA4437989

Chembl Id: CHEMBL4437989

PubChem CID: 155513119

Max Phase: Preclinical

Molecular Formula: C36H33N5O3

Molecular Weight: 583.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H33N5O3/c37-23-30-24-38-41(25-30)36(42)40-21-19-39(20-22-40)35(31-11-15-33(16-12-31)43-26-28-7-3-1-4-8-28)32-13-17-34(18-14-32)44-27-29-9-5-2-6-10-29/h1-18,24-25,35H,19-22,26-27H2

Standard InChI Key:  GBNHZQHAOJZSIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437989

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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: 583.69

Molecular Weight (Monoisotopic): 583.2583

AlogP: 6.29

#Rotatable Bonds: 9

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: 6.25

CX LogP: 6.06

CX LogD: 6.03

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -0.95

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