rac-2-(6-(2-Chloro-6-cyanobenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(1-methyl-1H-pyrazol-4-yl)phenyl)acetamide

ID: ALA4126892

Chembl Id: CHEMBL4126892

PubChem CID: 145960403

Max Phase: Preclinical

Molecular Formula: C27H29ClN8O2

Molecular Weight: 533.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2c(Cl)cccc2C#N)CN1

Standard InChI:  InChI=1S/C27H29ClN8O2/c1-34(2)33-25-16-36(27(38)20(13-30-25)11-23-19(12-29)7-5-9-24(23)28)17-26(37)32-22-8-4-6-18(10-22)21-14-31-35(3)15-21/h4-10,14-15,20H,11,13,16-17H2,1-3H3,(H,30,33)(H,32,37)

Standard InChI Key:  FNZZBRUKNQJVJH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4126892

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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: 533.04

Molecular Weight (Monoisotopic): 532.2102

AlogP: 2.72

#Rotatable Bonds: 7

Polar Surface Area: 118.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 7.46

CX LogP: 1.81

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -1.60

References

1. Murafuji H, Sugawara H, Goto M, Oyama Y, Sakai H, Imajo S, Tomoo T, Muto T..  (2018)  Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones.,  26  (12): [PMID:29884582] [10.1016/j.bmc.2018.05.044]

Source

Source(1):

• Scientific Literature