1-(4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl)-1H-pyrazole-4-carbonitrile

ID: ALA4559005

Chembl Id: CHEMBL4559005

PubChem CID: 155557420

Max Phase: Preclinical

Molecular Formula: C30H25N5O

Molecular Weight: 471.56

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H25N5O/c31-19-22-20-32-35(21-22)30(36)34-15-13-33(14-16-34)29(27-11-9-23-5-1-3-7-25(23)17-27)28-12-10-24-6-2-4-8-26(24)18-28/h1-12,17-18,20-21,29H,13-16H2

Standard InChI Key:  UJIAUZYNODIQTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4559005

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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: 471.56

Molecular Weight (Monoisotopic): 471.2059

AlogP: 5.44

#Rotatable Bonds: 3

Polar Surface Area: 65.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.28

CX LogP: 4.90

CX LogD: 4.66

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.02

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