ID: ALA9734

Max Phase: Preclinical

Molecular Formula: C10H9N

Molecular Weight: 143.19

Molecule Type: Small molecule

Representations

Synonyms (1): 4-Methyl-Quinoline
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccnc2ccccc12

Standard InChI:  InChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3

Standard InChI Key:  MUDSDYNRBDKLGK-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 143.19

Molecular Weight (Monoisotopic): 143.0735

AlogP: 2.54

#Rotatable Bonds: 0

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.29

CX LogP: 2.64

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.55

Np Likeness Score: -0.64

References

1. Jain R, Vaitilingam B, Nayyar A, Palde PB..  (2003)  Substituted 4-methylquinolines as a new class of anti-tuberculosis agents.,  13  (6): [PMID:12643909] [10.1016/s0960-894x(03)00074-x]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Mirrlees MS, Moulton SJ, Murphy CT, Taylor PJ..  (1976)  Direct measurement of octanol-water partition coefficients by high-pressure liquid chromatography.,  19  (5): [PMID:1271403] [10.1021/jm00227a008]

5. Krause-Heuer AM, Fraser-Spears R, Dobrowolski JC, Ashford ME, Wyatt NA, Roberts MP, Gould GG, Cheah WC, Ng CKL, Bhadbhade M, Zhang B, Greguric I, Wheate NJ, Kumar N, Koek W, Callaghan PD, Daws LC, Fraser BH..  (2017)  Evaluation of the antidepressant therapeutic potential of isocyanine and pseudoisocyanine analogues of the organic cation decynium-22.,  137  [PMID:28624702] [10.1016/j.ejmech.2017.06.011]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays