Ethyl-(4-(2-oxopyridin-1(2H)-yl)benzamido)-3-(3,4,5-trimethoxybenzamido)benzoate

ID: ALA3612137

Chembl Id: CHEMBL3612137

PubChem CID: 122187972

Max Phase: Preclinical

Molecular Formula: C31H29N3O8

Molecular Weight: 571.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1

Standard InChI:  InChI=1S/C31H29N3O8/c1-5-42-31(38)20-11-14-23(32-29(36)19-9-12-22(13-10-19)34-15-7-6-8-27(34)35)24(16-20)33-30(37)21-17-25(39-2)28(41-4)26(18-21)40-3/h6-18H,5H2,1-4H3,(H,32,36)(H,33,37)

Standard InChI Key:  NNIGFTPUUDCTPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612137

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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: 571.59

Molecular Weight (Monoisotopic): 571.1955

AlogP: 4.54

#Rotatable Bonds: 10

Polar Surface Area: 134.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.46

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.27

Np Likeness Score: -0.95

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