4-(4-(2-Oxopyridin-1(2H)-yl)benzamido)-3-(3,4,5-trimethoxybenzamido)benzoic acid

ID: ALA3612138

Chembl Id: CHEMBL3612138

PubChem CID: 122187973

Max Phase: Preclinical

Molecular Formula: C29H25N3O8

Molecular Weight: 543.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C29H25N3O8/c1-38-23-15-19(16-24(39-2)26(23)40-3)28(35)31-22-14-18(29(36)37)9-12-21(22)30-27(34)17-7-10-20(11-8-17)32-13-5-4-6-25(32)33/h4-16H,1-3H3,(H,30,34)(H,31,35)(H,36,37)

Standard InChI Key:  BXSNVOYXIMLBKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612138

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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: 543.53

Molecular Weight (Monoisotopic): 543.1642

AlogP: 4.07

#Rotatable Bonds: 9

Polar Surface Area: 145.19

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.02

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: 0.12

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -0.86

References

1. Yang J, Su G, Ren Y, Chen Y..  (2015)  Synthesis of 3,4-diaminobenzoyl derivatives as factor Xa inhibitors.,  101  [PMID:26114810] [10.1016/j.ejmech.2015.06.012]

Source

Source(1):

• Scientific Literature