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

ID: ALA4584970

Chembl Id: CHEMBL4584970

PubChem CID: 155561836

Max Phase: Preclinical

Molecular Formula: C30H28N4O

Molecular Weight: 460.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1

Standard InChI:  InChI=1S/C30H28N4O/c1-22-20-31-34(21-22)30(35)33-16-14-32(15-17-33)29(27-12-10-23-6-2-4-8-25(23)18-27)28-13-11-24-7-3-5-9-26(24)19-28/h2-13,18-21,29H,14-17H2,1H3

Standard InChI Key:  CRVFTNJJDRGAJH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4584970

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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: 460.58

Molecular Weight (Monoisotopic): 460.2263

AlogP: 5.87

#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: 7.34

CX LogP: 5.56

CX LogD: 5.29

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.34

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