N4,N6-dicyclopentyl-2-(methylthio)-5-(trifluoromethyl)pyrimidine-4,6-diamine

Names and Identifiers

Canonical SMILES: CSc1nc(NC2CCCC2)c(C(F)(F)F)c(NC2CCCC2)n1

Standard InChI: InChI=1S/C16H23F3N4S/c1-24-15-22-13(20-10-6-2-3-7-10)12(16(17,18)19)14(23-15)21-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,20,21,22,23)

Standard InChI Key: MGWRUGHQFHTGMR-UHFFFAOYSA-N

Molfile:

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    0.0000    3.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8990    0.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2526    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 24 16  1  0
M  END

Alternative Forms

Parent:

ALA3600561
4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-(trifluoromethyl)pyrimidine-4,6-diamine

Associated Targets(Human)

GABBR1 Tclin GABA-B receptor (281 Activities)

Discover Target: GABBR1

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: 360.45	Molecular Weight (Monoisotopic): 360.1596	AlogP: 4.93	#Rotatable Bonds: 5
Polar Surface Area: 49.84	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.55	CX LogP: 5.08	CX LogD: 4.70
Aromatic Rings: 1	Heavy Atoms: 24	QED Weighted: 0.58	Np Likeness Score: -0.98

References

1. Brown KM, Roy KK, Hockerman GH, Doerksen RJ, Colby DA.. (2015) Activation of the γ-Aminobutyric Acid Type B (GABA(B)) Receptor by Agonists and Positive Allosteric Modulators., 58 (16): [PMID:25856547] [10.1021/jm5018913]

Source

Source(1):

Scientific Literature