N-(5-Carbamoyl-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)phenyl)-4-methoxybenzamide

ID: ALA3612121

Chembl Id: CHEMBL3612121

PubChem CID: 122187956

Max Phase: Preclinical

Molecular Formula: C27H22N4O5

Molecular Weight: 482.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1

Standard InChI:  InChI=1S/C27H22N4O5/c1-36-21-12-7-18(8-13-21)27(35)30-23-16-19(25(28)33)9-14-22(23)29-26(34)17-5-10-20(11-6-17)31-15-3-2-4-24(31)32/h2-16H,1H3,(H2,28,33)(H,29,34)(H,30,35)

Standard InChI Key:  ZQQQVHIUIZTTCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612121

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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: 482.50

Molecular Weight (Monoisotopic): 482.1590

AlogP: 3.45

#Rotatable Bonds: 7

Polar Surface Area: 132.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.95

CX Basic pKa: ┄

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.21

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