1-(4-(4-(Benzyloxy)benzyl)-1,4-diazepane-1-carbonyl)-1H-pyrazole-4-carbonitrile

ID: ALA4462665

Chembl Id: CHEMBL4462665

PubChem CID: 118526928

Max Phase: Preclinical

Molecular Formula: C24H25N5O2

Molecular Weight: 415.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnn(C(=O)N2CCCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1

Standard InChI:  InChI=1S/C24H25N5O2/c25-15-22-16-26-29(18-22)24(30)28-12-4-11-27(13-14-28)17-20-7-9-23(10-8-20)31-19-21-5-2-1-3-6-21/h1-3,5-10,16,18H,4,11-14,17,19H2

Standard InChI Key:  UKBFAHNTRHNISQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462665

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

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: 415.50

Molecular Weight (Monoisotopic): 415.2008

AlogP: 3.51

#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: 7.30

CX LogP: 2.77

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.50

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