3-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-5-(isopropylamino)-6-oxo-2-pyridyl]-5-nitro-benzoic acid

ID: ALA5190859

Chembl Id: CHEMBL5190859

PubChem CID: 168280807

Max Phase: Preclinical

Molecular Formula: C25H26N6O6

Molecular Weight: 506.52

Names and Identifiers

Canonical SMILES:  CC(C)Nc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O

Standard InChI:  InChI=1S/C25H26N6O6/c1-14(2)29-20-7-8-21(17-9-18(25(34)35)11-19(10-17)31(36)37)30(24(20)33)13-22(32)28-12-15-3-5-16(6-4-15)23(26)27/h3-11,14,29H,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,34,35)

Standard InChI Key:  FCRZCAMNFHCGEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190859

   ---

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: 506.52

Molecular Weight (Monoisotopic): 506.1914

AlogP: 2.54

#Rotatable Bonds: 10

Polar Surface Area: 193.44

Molecular Species: ZWITTERION

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.38

CX Basic pKa: 11.48

CX LogP: -0.65

CX LogD: -0.65

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: -1.04

References

1. Sangwan S, Yadav N, Kumar R, Chauhan S, Dhanda V, Walia P, Duhan A..  (2022)  A score years' update in the synthesis and biological evaluation of medicinally important 2-pyridones.,  232  [PMID:35219150] [10.1016/j.ejmech.2022.114199]

Source

Source(1):

• Scientific Literature