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

ID: ALA4130155

Chembl Id: CHEMBL4130155

PubChem CID: 145963112

Max Phase: Preclinical

Molecular Formula: C27H32FN7O2

Molecular Weight: 505.60

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H32FN7O2/c1-18-7-5-10-24(28)23(18)12-20-13-29-25(32-33(2)3)16-35(27(20)37)17-26(36)31-22-9-6-8-19(11-22)21-14-30-34(4)15-21/h5-11,14-15,20H,12-13,16-17H2,1-4H3,(H,29,32)(H,31,36)

Standard InChI Key:  OJZHUSZOIDQJKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4130155

   ---

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: 505.60

Molecular Weight (Monoisotopic): 505.2602

AlogP: 2.64

#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: 2.01

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.51

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