Molecule

6-chloro-11-methyl-10-(3-methylbut-2-en-1-yl)-1,3,10-triazatricyclo[6.4.1.0?,¹³]trideca-2,4(13),5,7-tetraene-2-thiol

AlkaPlorer ID: AK058879

Synonym: None

IUPAC Name: (11S)-6-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

Structure

SMILES: CC(C)=CCN1CC2=C3C(=CC(Cl)=C2)N=C(S)N3C[C@@H]1C

InChI: InChI=1S/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/t11-/m0/s1

InChIKey: RCSLUNOLLUVOOG-NSHDSACASA-N

Reference

The inophyllums, novel inhibitors of HIV-1 reverse transcriptase isolated from the Malaysian tree, Calophyllum inophyllum Linn

PubChem CID: 3000237

CAS: 126347-69-1

LOTUS: LTS0182797

NPASS: NPC471609

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Calophyllum inophyllum	Calophyllum	Calophyllaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 321.87700000000007

TPSA？: 21.06

MolLogP？: 4.148700000000003

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	C8166	CC50	34000.0	nM	10.1016/0960-894X(95)00257-T
Homo sapiens	C8166	EC50	2.0	nM	10.1016/0960-894X(95)00203-6
Homo sapiens	C8166	EC50	2.0	nM	10.1016/S0960-894X(97)00022-X
Homo sapiens	C8166	IC50	1.5	nM	10.1016/0960-894X(95)00257-T
Homo sapiens	C8166	Selectivity index	22600.0	None	10.1016/0960-894X(95)00257-T
Homo sapiens	C8166	TC50	62.0	uM	10.1016/0960-894X(95)00203-6
Homo sapiens	C8166	TC50	62.0	uM	10.1016/S0960-894X(97)00022-X
Homo sapiens	CEM-SS	CC50	10000.0	nM	10.1021/jm00023a007
Homo sapiens	CEM-SS	CC50	35000.0	nM	10.1016/S0960-894X(01)81224-5
Homo sapiens	CEM-SS	IC50	55.0	nM	10.1016/S0960-894X(01)81224-5
Homo sapiens	MOLT-4	IC50	19000.0	nM	10.1021/jm00078a001
Homo sapiens	MT4	EC50	33.0	nM	10.1021/jm040127p
Homo sapiens	MT4	IC50	39.0	nM	10.1021/jm00115a007
Homo sapiens	MT4	IC50	42.0	nM	10.1016/S0960-894X(01)80460-1
Homo sapiens	MT4	IC95	400.0	nM	10.1021/jm00061a022
Human immunodeficiency virus 1	Human immunodeficiency virus 1	CC50	10000.0	nM	10.1021/jm0009437
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	33.88	nM	10.1016/j.ejmech.2010.01.002
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	34.0	nM	10.1021/jm00005a006
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	190.0	nM	10.1021/jm00078a001
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	10000.0	nM	10.1021/jm00023a007
Human immunodeficiency virus 1	Human immunodeficiency virus 1	IC50	10000.0	nM	10.1021/jm0009437
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	IC50	311.0	nM	10.1021/jm00061a022
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	IC50	7320.0	nM	10.1021/jm00061a022
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 protease	IC50	39500.0	nM	10.1021/jm00061a022
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Activity	0.034	uM	10.1021/jm020271f
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Activity	0.05	uM	10.1021/jm010580q
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Activity	nan	None	10.1021/jm00042a005
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	CD50	93.0	uM	10.1021/jm00025a010
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Concentration	0.16	uM	10.1016/0960-894X(95)00203-6
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	EC50	33.0	nM	10.1021/jm980277y
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	EC50	60.0	nM	10.1016/s0960-894x(01)00510-8
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	EC50	5600.0	nM	10.1016/s0960-894x(01)00510-8
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	ED50	0.25	uM	10.1021/jm00025a010
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	IC50	0.005	ug.mL-1	10.1016/S0960-894X(01)81224-5
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	IC50	200.0	nM	10.1021/jm00025a010
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	IC50	700.0	nM	10.1021/jm00078a001
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	IC50	34000.0	nM	10.1021/jm9804174
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Inhibition	50.0	%	10.1016/0960-894X(95)00203-6
None	NON-PROTEIN TARGET	Selectivity index	100.0	None	10.1021/jm00078a001
None	Unchecked	FR	93.3	None	10.1016/s0960-894x(01)00510-8
None	Unchecked	IC50	42.66	nM	10.1016/j.ejmech.2009.12.028
None	Unchecked	Ratio	31000.0	None	10.1016/0960-894X(95)00203-6
None	Unchecked	Ratio	31000.0	None	10.1016/S0960-894X(97)00022-X