N-(5-Carbamoyl-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)phenyl)benzo[d]oxazole-6-carboxamide

ID: ALA3612131

Chembl Id: CHEMBL3612131

PubChem CID: 122187966

Max Phase: Preclinical

Molecular Formula: C27H19N5O5

Molecular Weight: 493.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc3ncoc3c2)c1

Standard InChI:  InChI=1S/C27H19N5O5/c28-25(34)17-6-10-20(22(13-17)31-27(36)18-7-11-21-23(14-18)37-15-29-21)30-26(35)16-4-8-19(9-5-16)32-12-2-1-3-24(32)33/h1-15H,(H2,28,34)(H,30,35)(H,31,36)

Standard InChI Key:  CIWNFQPNXJIDCU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612131

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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: 493.48

Molecular Weight (Monoisotopic): 493.1386

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 149.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.65

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -1.28

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