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

ID: ALA4129267

Chembl Id: CHEMBL4129267

PubChem CID: 145963477

Max Phase: Preclinical

Molecular Formula: C28H35N7O2

Molecular Weight: 501.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O

Standard InChI:  InChI=1S/C28H35N7O2/c1-19-8-6-9-20(2)25(19)13-22-14-29-26(32-33(3)4)17-35(28(22)37)18-27(36)31-24-11-7-10-21(12-24)23-15-30-34(5)16-23/h6-12,15-16,22H,13-14,17-18H2,1-5H3,(H,29,32)(H,31,36)

Standard InChI Key:  LATYEDIJNWAZAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4129267

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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: 501.64

Molecular Weight (Monoisotopic): 501.2852

AlogP: 2.81

#Rotatable Bonds: 7

Polar Surface Area: 94.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 7.46

CX LogP: 2.38

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -1.23

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