6-(ethylamino)-2-(2-hydroxy-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

ID: ALA4850041

Chembl Id: CHEMBL4850041

PubChem CID: 164612149

Max Phase: Preclinical

Molecular Formula: C21H21N5O5

Molecular Weight: 423.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1ccc2c3c(cccc13)C(=O)N(CC(O)Cn1c([N+](=O)[O-])cnc1C)C2=O

Standard InChI:  InChI=1S/C21H21N5O5/c1-3-22-17-8-7-16-19-14(17)5-4-6-15(19)20(28)25(21(16)29)11-13(27)10-24-12(2)23-9-18(24)26(30)31/h4-9,13,22,27H,3,10-11H2,1-2H3

Standard InChI Key:  KZBPVIHXCRFNGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4850041

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 423.43

Molecular Weight (Monoisotopic): 423.1543

AlogP: 2.34

#Rotatable Bonds: 7

Polar Surface Area: 130.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.55

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.21

References

1. Patel OPS, Jesumoroti OJ, Legoabe LJ, Beteck RM..  (2021)  Metronidazole-conjugates: A comprehensive review of recent developments towards synthesis and medicinal perspective.,  210  [PMID:33234343] [10.1016/j.ejmech.2020.112994]

2. Tomczyk MD, Walczak KZ..  (2018)  l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017.,  159  [PMID:30312931] [10.1016/j.ejmech.2018.09.055]

Source

Source(1):

• Scientific Literature