1-(4-(4-(Benzyloxy)benzyl)piperazine-1-carbonyl)-1H-pyrazole-4-carbonitrile

ID: ALA3318613

Chembl Id: CHEMBL3318613

PubChem CID: 92135986

Max Phase: Preclinical

Molecular Formula: C23H23N5O2

Molecular Weight: 401.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cnn(C(=O)N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1

Standard InChI:  InChI=1S/C23H23N5O2/c24-14-21-15-25-28(17-21)23(29)27-12-10-26(11-13-27)16-19-6-8-22(9-7-19)30-18-20-4-2-1-3-5-20/h1-9,15,17H,10-13,16,18H2

Standard InChI Key:  ZILXFBHJNDWIIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318613

   1-[4-[(4-Phenylmethoxyphenyl)methyl]piperazine-1-carbonyl]pyrazole-4-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 401.47

Molecular Weight (Monoisotopic): 401.1852

AlogP: 3.12

#Rotatable Bonds: 5

Polar Surface Area: 74.39

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.28

CX LogP: 2.71

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.41

References

1. Otrubova K, Srinivasan V, Boger DL..  (2014)  Discovery libraries targeting the major enzyme classes: the serine hydrolases.,  24  (16): [PMID:25037918] [10.1016/j.bmcl.2014.06.063]

2. 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