ID: ALA312487

Max Phase: Preclinical

Molecular Formula: C15H10N2O2

Molecular Weight: 250.26

Molecule Type: Small molecule

Representations

Synonyms (1): LY-83583
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21

Standard InChI:  InChI=1S/C15H10N2O2/c18-13-9-12(17-10-5-2-1-3-6-10)15(19)11-7-4-8-16-14(11)13/h1-9,17H

Standard InChI Key:  GXIJYWUWLNHKNW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 250.26

Molecular Weight (Monoisotopic): 250.0742

AlogP: 2.46

#Rotatable Bonds: 2

Polar Surface Area: 59.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa: 1.66

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: 0.01

References

1. Ryu CK, Jung SH, Lee JA, Kim HJ, Lee SH, Chung JH..  (1999)  6-arylamino-5,8-quinolinediones and 7-arylamino-5,8-isoquinolinediones as inhibitors of endothelium-dependent vasorelaxation.,  9  (17): [PMID:10498190] [10.1016/s0960-894x(99)00411-4]

2. Sarkar S, Perlstein EO, Imarisio S, Pineau S, Cordenier A, Maglathlin RL, Webster JA, Lewis TA, O'Kane CJ, Schreiber SL, Rubinsztein DC..  (2007)  Small molecules enhance autophagy and reduce toxicity in Huntington's disease models.,  3  (6): [PMID:17486044] [10.1038/nchembio883]

3. Butcher RA, Bhullar BS, Perlstein EO, Marsischky G, LaBaer J, Schreiber SL..  (2006)  Microarray-based method for monitoring yeast overexpression strains reveals small-molecule targets in TOR pathway.,  2  (2): [PMID:16415861] [10.1038/nchembio762]

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

7. Alfadhli A, Mack A, Harper L, Berk S, Ritchie C, Barklis E..  (2016)  Analysis of quinolinequinone reactivity, cytotoxicity, and anti-HIV-1 properties.,  24  (21): [PMID:27663546] [10.1016/j.bmc.2016.09.028]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays