N-(5-Carbamoyl-2-(4-(2-oxopyridin-1(2H)-yl)benzamido)phenyl)-5-chloro-thiophene-2-carboxamide

ID: ALA3612130

Chembl Id: CHEMBL3612130

PubChem CID: 122187965

Max Phase: Preclinical

Molecular Formula: C24H17ClN4O4S

Molecular Weight: 492.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)s2)c1

Standard InChI:  InChI=1S/C24H17ClN4O4S/c25-20-11-10-19(34-20)24(33)28-18-13-15(22(26)31)6-9-17(18)27-23(32)14-4-7-16(8-5-14)29-12-2-1-3-21(29)30/h1-13H,(H2,26,31)(H,27,32)(H,28,33)

Standard InChI Key:  NAZIFXDTJBGELP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3612130

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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: 492.94

Molecular Weight (Monoisotopic): 492.0659

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 123.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.81

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