N-(4-Carbamoyl-2-(3,4,5-trimethoxybenzamido)phenyl)-2-oxo-1-phenyl-1,2-dihydropyridine-4-carboxamide

ID: ALA3612135

Chembl Id: CHEMBL3612135

PubChem CID: 122187970

Max Phase: Preclinical

Molecular Formula: C29H26N4O7

Molecular Weight: 542.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccn(-c3ccccc3)c(=O)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C29H26N4O7/c1-38-23-14-19(15-24(39-2)26(23)40-3)29(37)32-22-13-17(27(30)35)9-10-21(22)31-28(36)18-11-12-33(25(34)16-18)20-7-5-4-6-8-20/h4-16H,1-3H3,(H2,30,35)(H,31,36)(H,32,37)

Standard InChI Key:  DPWUXBRXDKBVAQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612135

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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: 542.55

Molecular Weight (Monoisotopic): 542.1801

AlogP: 3.47

#Rotatable Bonds: 9

Polar Surface Area: 150.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.34

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.00

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