7-(4-nitrophenyl)-10,11-dihydro-6H-chromeno[4,3-b]quinoline-6,8(9H)-dione

ID: ALA5283876

Chembl Id: CHEMBL5283876

Max Phase: Preclinical

Molecular Formula: C22H14N2O5

Molecular Weight: 386.36

Names and Identifiers

Canonical SMILES:  O=C1CCCc2nc3c(c(-c4ccc([N+](=O)[O-])cc4)c21)c(=O)oc1ccccc13

Standard InChI:  InChI=1S/C22H14N2O5/c25-16-6-3-5-15-19(16)18(12-8-10-13(11-9-12)24(27)28)20-21(23-15)14-4-1-2-7-17(14)29-22(20)26/h1-2,4,7-11H,3,5-6H2

Standard InChI Key:  NAODBOSCCGOJDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283876

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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: 386.36

Molecular Weight (Monoisotopic): 386.0903

AlogP: 4.44

#Rotatable Bonds: 2

Polar Surface Area: 103.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.13

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.22

Np Likeness Score: -0.54

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature