3-(3,4-dichlorobenzamido)-N,N-dimethyl-4-(4-(2-oxopyridin-1(2H)-yl)benzamido)benzamide

ID: ALA5201923

Chembl Id: CHEMBL5201923

PubChem CID: 135392011

Max Phase: Preclinical

Molecular Formula: C28H22Cl2N4O4

Molecular Weight: 549.41

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1

Standard InChI:  InChI=1S/C28H22Cl2N4O4/c1-33(2)28(38)19-9-13-23(24(16-19)32-27(37)18-8-12-21(29)22(30)15-18)31-26(36)17-6-10-20(11-7-17)34-14-4-3-5-25(34)35/h3-16H,1-2H3,(H,31,36)(H,32,37)

Standard InChI Key:  KIOPNPKDMSPJPF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201923

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 549.41

Molecular Weight (Monoisotopic): 548.1018

AlogP: 5.35

#Rotatable Bonds: 6

Polar Surface Area: 100.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.90

CX Basic pKa: ┄

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.67

References

1. Li X, Guo T, Feng Q, Bai T, Wu L, Liu Y, Zheng X, Jia J, Pei J, Wu S, Song Y, Zhang Y..  (2022)  Progress of thrombus formation and research on the structure-activity relationship for antithrombotic drugs.,  228  [PMID:34902735] [10.1016/j.ejmech.2021.114035]

Source

Source(1):

• Scientific Literature