N1-[3-acetamido-5-(hydroxymethyl)phenyl]-N4-[3-[4-(dimethylamino)butanoylamino]phenyl]terephthalamide

ID: ALA4761551

PubChem CID: 162659256

Max Phase: Preclinical

Molecular Formula: C29H33N5O5

Molecular Weight: 531.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H33N5O5/c1-19(36)30-25-14-20(18-35)15-26(17-25)33-29(39)22-11-9-21(10-12-22)28(38)32-24-7-4-6-23(16-24)31-27(37)8-5-13-34(2)3/h4,6-7,9-12,14-17,35H,5,8,13,18H2,1-3H3,(H,30,36)(H,31,37)(H,32,38)(H,33,39)

Standard InChI Key:  RFONMNAQIJCMAU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761551

   ---

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

Calculated Properties

Molecular Weight: 531.61

Molecular Weight (Monoisotopic): 531.2482

AlogP: 3.92

#Rotatable Bonds: 11

Polar Surface Area: 139.87

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.55

CX Basic pKa: 9.65

CX LogP: 2.28

CX LogD: 0.05

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.91

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