4-Bromo-N-(5-carbamoyl-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)phenyl)benzamide

ID: ALA3612126

Chembl Id: CHEMBL3612126

PubChem CID: 122187961

Max Phase: Preclinical

Molecular Formula: C26H19BrN4O4

Molecular Weight: 531.37

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H19BrN4O4/c27-19-9-4-16(5-10-19)26(35)30-22-15-18(24(28)33)8-13-21(22)29-25(34)17-6-11-20(12-7-17)31-14-2-1-3-23(31)32/h1-15H,(H2,28,33)(H,29,34)(H,30,35)

Standard InChI Key:  TZECZJSTHLWFNL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612126

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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: 531.37

Molecular Weight (Monoisotopic): 530.0590

AlogP: 4.20

#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: 13.94

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.32

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