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

ID: ALA5288043

Chembl Id: CHEMBL5288043

Max Phase: Preclinical

Molecular Formula: C22H14BrNO3

Molecular Weight: 420.26

Names and Identifiers

Canonical SMILES:  O=C1CCCc2nc3c(c(-c4cccc(Br)c4)c21)c(=O)oc1ccccc13

Standard InChI:  InChI=1S/C22H14BrNO3/c23-13-6-3-5-12(11-13)18-19-15(8-4-9-16(19)25)24-21-14-7-1-2-10-17(14)27-22(26)20(18)21/h1-3,5-7,10-11H,4,8-9H2

Standard InChI Key:  KHPOVORVFVWPRO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5288043

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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: 420.26

Molecular Weight (Monoisotopic): 419.0157

AlogP: 5.29

#Rotatable Bonds: 1

Polar Surface Area: 60.17

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.38

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -0.37

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