CHEMBL1957358::US8586620, 67

Names and Identifiers

Canonical SMILES: CCS/C(N)=N/c1ccc2[nH]cc(C3=CCN(C)CC3)c2c1

Standard InChI: InChI=1S/C17H22N4S/c1-3-22-17(18)20-13-4-5-16-14(10-13)15(11-19-16)12-6-8-21(2)9-7-12/h4-6,10-11,19H,3,7-9H2,1-2H3,(H2,18,20)

Standard InChI Key: GKCVFRNVLPULEE-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA1963535
---
Alternative Forms:

ALA1963535
ethyl N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]carbamimidothioate;dihydrochloride

Associated Targets(Human)

NOS1 Tchem Nitric-oxide synthase, brain (1786 Activities)

Discover Target: NOS1

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

NOS3 Tchem Nitric-oxide synthase, endothelial (1452 Activities)

Discover Target: NOS3

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

Associated Targets(non-human)

5htr1d 5-hydroxytryptamine 1D receptor (16 Activities)

Discover Target: 5htr1d

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: 314.46	Molecular Weight (Monoisotopic): 314.1565	AlogP: 3.59	#Rotatable Bonds: 3
Polar Surface Area: 57.41	Molecular Species: BASE	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.52	CX LogP: 3.19	CX LogD: 2.02
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.67	Np Likeness Score: -0.69

References

1. (2013) Substituted indole compounds having NOS inhibitory activity,

Source

Source(1):

BindingDB Database