7-(2-methoxyphenyl)-10,11-dihydro-6H-chromeno[4,3-b]quinoline-6,8(9H)-dione

ID: ALA5282811

Chembl Id: CHEMBL5282811

Max Phase: Preclinical

Molecular Formula: C23H17NO4

Molecular Weight: 371.39

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1c2c(nc3c1c(=O)oc1ccccc13)CCCC2=O

Standard InChI:  InChI=1S/C23H17NO4/c1-27-17-11-4-2-7-13(17)19-20-15(9-6-10-16(20)25)24-22-14-8-3-5-12-18(14)28-23(26)21(19)22/h2-5,7-8,11-12H,6,9-10H2,1H3

Standard InChI Key:  PKWJMAFJGYCEDA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282811

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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: 371.39

Molecular Weight (Monoisotopic): 371.1158

AlogP: 4.54

#Rotatable Bonds: 2

Polar Surface Area: 69.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.03

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: -0.15

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