2-[6-(3-amino-5-nitro-phenyl)-3-(isopropylamino)-2-oxo-1-pyridyl]-N-[(4-carbamimidoylphenyl)methyl]acetamide

ID: ALA5193093

Chembl Id: CHEMBL5193093

PubChem CID: 168288773

Max Phase: Preclinical

Molecular Formula: C24H27N7O4

Molecular Weight: 477.53

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H27N7O4/c1-14(2)29-20-7-8-21(17-9-18(25)11-19(10-17)31(34)35)30(24(20)33)13-22(32)28-12-15-3-5-16(6-4-15)23(26)27/h3-11,14,29H,12-13,25H2,1-2H3,(H3,26,27)(H,28,32)

Standard InChI Key:  OLHRXJYWHVCZLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193093

   ---

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: 477.53

Molecular Weight (Monoisotopic): 477.2125

AlogP: 2.43

#Rotatable Bonds: 9

Polar Surface Area: 182.16

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 11.48

CX LogP: 0.51

CX LogD: -1.90

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.10

Np Likeness Score: -1.14

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