ID: ALA4762499

Max Phase: Preclinical

Molecular Formula: C29H32ClN5O4

Molecular Weight: 550.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)Nc1cc(CCl)cc(NC(=O)c2ccc(C(=O)Nc3cccc(NC(=O)CCCN(C)C)c3)cc2)c1

Standard InChI:  InChI=1S/C29H32ClN5O4/c1-19(36)31-25-14-20(18-30)15-26(17-25)34-29(39)22-11-9-21(10-12-22)28(38)33-24-7-4-6-23(16-24)32-27(37)8-5-13-35(2)3/h4,6-7,9-12,14-17H,5,8,13,18H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)

Standard InChI Key:  ZMRBAMLYMBIRIE-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: 550.06

Molecular Weight (Monoisotopic): 549.2143

AlogP: 5.17

#Rotatable Bonds: 11

Polar Surface Area: 119.64

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.59

CX Basic pKa: 9.65

CX LogP: 3.64

CX LogD: 1.41

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.11

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