(4-(dinaphthalen-2-ylmethyl)piperazin-1-yl)(1H-pyrazol-1-yl)methanone

ID: ALA4588296

Chembl Id: CHEMBL4588296

PubChem CID: 155567316

Max Phase: Preclinical

Molecular Formula: C29H26N4O

Molecular Weight: 446.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N1CCN(C(c2ccc3ccccc3c2)c2ccc3ccccc3c2)CC1)n1cccn1

Standard InChI:  InChI=1S/C29H26N4O/c34-29(33-15-5-14-30-33)32-18-16-31(17-19-32)28(26-12-10-22-6-1-3-8-24(22)20-26)27-13-11-23-7-2-4-9-25(23)21-27/h1-15,20-21,28H,16-19H2

Standard InChI Key:  SWIQFPNACTYACJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588296

   ---

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: 446.55

Molecular Weight (Monoisotopic): 446.2107

AlogP: 5.56

#Rotatable Bonds: 3

Polar Surface Area: 41.37

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.32

CX LogP: 5.05

CX LogD: 4.78

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.06

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