ID: ALA4759519

Max Phase: Preclinical

Molecular Formula: C22H27ClN4O3

Molecular Weight: 430.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1cc(CCl)cc(NC(=O)c2ccc(C(=O)NCCCN(C)C)cc2)c1

Standard InChI:  InChI=1S/C22H27ClN4O3/c1-15(28)25-19-11-16(14-23)12-20(13-19)26-22(30)18-7-5-17(6-8-18)21(29)24-9-4-10-27(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)

Standard InChI Key:  LIPZBAFVFYXITP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 430.94

Molecular Weight (Monoisotopic): 430.1772

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 90.54

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.78

CX Basic pKa: 9.30

CX LogP: 2.04

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.26

References

1. Khan GS,Pilkington LI,Barker D.  (2016)  Synthesis and biological activity of benzamide DNA minor groove binders.,  26  (3.0): [PMID:26739782] [10.1016/j.bmcl.2015.12.090]

Source

Source(1):

• Scientific Literature