1-(8-Methoxy-4-o-tolylamino-quinolin-3-yl)-butan-1-ol (0.5H2O)

Names and Identifiers

Canonical SMILES: CCCC(O)c1cnc2c(OC)cccc2c1Nc1ccccc1C

Standard InChI: InChI=1S/C21H24N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13,18,24H,4,8H2,1-3H3,(H,22,23)

Standard InChI Key: QAGWRXTZANBLKN-UHFFFAOYSA-N

Molfile:

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    2.5667   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875   -5.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1500   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0
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 25 19  2  0
M  END

Alternative Forms

Parent:

ALA116786
1-[8-Methoxy-4-(2-methylanilino)quinolin-3-yl]butan-1-ol

Associated Targets(non-human)

ATP4B Potassium-transporting ATPase (475 Activities)

Discover Target: ATP4B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 336.44	Molecular Weight (Monoisotopic): 336.1838	AlogP: 5.13	#Rotatable Bonds: 6
Polar Surface Area: 54.38	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 5.20	CX LogP: 4.54	CX LogD: 4.54
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.66	Np Likeness Score: -0.62

References

1. Ife RJ, Brown TH, Keeling DJ, Leach CA, Meeson ML, Parsons ME, Reavill DR, Theobald CJ, Wiggall KJ.. (1992) Reversible inhibitors of the gastric (H+/K+)-ATPase. 3. 3-substituted-4-(phenylamino)quinolines., 35 (18): [PMID:1326634] [10.1021/jm00096a018]

Source

Source(1):

Scientific Literature