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

ID: ALA3612128

Chembl Id: CHEMBL3612128

PubChem CID: 122187963

Max Phase: Preclinical

Molecular Formula: C28H23N5O5

Molecular Weight: 509.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1

Standard InChI:  InChI=1S/C28H23N5O5/c1-17(34)30-21-10-5-18(6-11-21)28(38)32-24-16-20(26(29)36)9-14-23(24)31-27(37)19-7-12-22(13-8-19)33-15-3-2-4-25(33)35/h2-16H,1H3,(H2,29,36)(H,30,34)(H,31,37)(H,32,38)

Standard InChI Key:  XSOXUBOSAFNFGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612128

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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: 509.52

Molecular Weight (Monoisotopic): 509.1699

AlogP: 3.40

#Rotatable Bonds: 7

Polar Surface Area: 152.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.50

CX Basic pKa: ┄

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.34

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