(S)-N-(5-aminopentan-2-yl)-6-methoxyquinolin-8-amine

Names and Identifiers

Canonical SMILES: COc1cc(N[C@@H](C)CCCN)c2ncccc2c1

Standard InChI: InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1

Standard InChI Key: INDBQLZJXZLFIT-NSHDSACASA-N

Alternative Forms

Parent:

ALA249843
(4s)-N~4~-(6-Methoxyquinolin-8-Yl)pentane-1,4-Diamine

Associated Targets(Human)

Homo sapiens (32628 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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CASP1 Tchem Caspase-1 (6235 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)

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GMNN Tbio Geminin (128009 Activities)

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Associated Targets(non-human)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

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Plasmodium falciparum (966862 Activities)

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Pmp22 Peripheral myelin protein 22 (1279 Activities)

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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

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: 259.35	Molecular Weight (Monoisotopic): 259.1685	AlogP: 2.78	#Rotatable Bonds: 6
Polar Surface Area: 60.17	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 10.20	CX LogP: 1.64	CX LogD: -0.96
Aromatic Rings: 2	Heavy Atoms: 19	QED Weighted: 0.84	Np Likeness Score: -0.43

References

1. Moda TL, Montanari CA, Andricopulo AD.. (2007) Hologram QSAR model for the prediction of human oral bioavailability., 15 (24): [PMID:17870541] [10.1016/j.bmc.2007.08.060]
2. PubChem BioAssay data set,

Source

Source(2):