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

ID: ALA3612132

Chembl Id: CHEMBL3612132

PubChem CID: 122187967

Max Phase: Preclinical

Molecular Formula: C26H18Cl2N4O4

Molecular Weight: 521.36

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H18Cl2N4O4/c27-19-10-6-17(13-20(19)28)26(36)31-22-14-16(24(29)34)7-11-21(22)30-25(35)15-4-8-18(9-5-15)32-12-2-1-3-23(32)33/h1-14H,(H2,29,34)(H,30,35)(H,31,36)

Standard InChI Key:  FNCSYBJEPMIBLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612132

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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: 521.36

Molecular Weight (Monoisotopic): 520.0705

AlogP: 4.75

#Rotatable Bonds: 6

Polar Surface Area: 123.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.71

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -1.52

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