N-(5-Carbamoyl-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)phenyl)-3,4-dimethoxybenzamide

ID: ALA3612122

Chembl Id: CHEMBL3612122

PubChem CID: 122187957

Max Phase: Preclinical

Molecular Formula: C28H24N4O6

Molecular Weight: 512.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1OC

Standard InChI:  InChI=1S/C28H24N4O6/c1-37-23-13-9-19(16-24(23)38-2)28(36)31-22-15-18(26(29)34)8-12-21(22)30-27(35)17-6-10-20(11-7-17)32-14-4-3-5-25(32)33/h3-16H,1-2H3,(H2,29,34)(H,30,35)(H,31,36)

Standard InChI Key:  RTIIBVFSLZLWAT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612122

   ---

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: 512.52

Molecular Weight (Monoisotopic): 512.1696

AlogP: 3.46

#Rotatable Bonds: 8

Polar Surface Area: 141.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa: ┄

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -1.17

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