2-chloro-N-(2-methoxy-4-{[4-(2-oxo-2Hchromen-3-yl)benzoyl]amino}phenyl)benzamide

ID: ALA571500

PubChem CID: 2214613

Max Phase: Preclinical

Molecular Formula: C30H21ClN2O5

Molecular Weight: 524.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)ccc1NC(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C30H21ClN2O5/c1-37-27-17-21(14-15-25(27)33-29(35)22-7-3-4-8-24(22)31)32-28(34)19-12-10-18(11-13-19)23-16-20-6-2-5-9-26(20)38-30(23)36/h2-17H,1H3,(H,32,34)(H,33,35)

Standard InChI Key:  XQGRLBREQBQTBH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA571500

   2-chloro-N-[2-methoxy-4-[[4-(2-oxochromen-3-yl)benzoyl]amino]phenyl]benzamide

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: 524.96

Molecular Weight (Monoisotopic): 524.1139

AlogP: 6.63

#Rotatable Bonds: 6

Polar Surface Area: 97.64

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.25

References

1. Gupta RK, Thakur TS, Desiraju GR, Tyagi JS..  (2009)  Structure-based design of DevR inhibitor active against nonreplicating Mycobacterium tuberculosis.,  52  (20): [PMID:19827833] [10.1021/jm900358q]

Source

Source(1):

• Scientific Literature