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

ID: ALA5289114

Chembl Id: CHEMBL5289114

Max Phase: Preclinical

Molecular Formula: C23H17NO3

Molecular Weight: 355.39

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2c3c(nc4c2c(=O)oc2ccccc24)CCCC3=O)c1

Standard InChI:  InChI=1S/C23H17NO3/c1-13-6-4-7-14(12-13)19-20-16(9-5-10-17(20)25)24-22-15-8-2-3-11-18(15)27-23(26)21(19)22/h2-4,6-8,11-12H,5,9-10H2,1H3

Standard InChI Key:  BZNPGUOHWQTUST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289114

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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: 355.39

Molecular Weight (Monoisotopic): 355.1208

AlogP: 4.84

#Rotatable Bonds: 1

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.43

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: -0.42

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