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(R)-8-Methyl-7-(3-methyl-but-2-enyl)-6,7,8,9-tetrahydro-2H-2,7,9a-triaza-benzo[cd]azulene-1-thione

ID: ALA79403

Chembl Id: CHEMBL79403

PubChem CID: 3002156

Max Phase: Preclinical

Molecular Formula: C16H21N3S

Molecular Weight: 287.43

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)=CCN1Cc2cccc3nc(S)n(c23)C[C@H]1C

Standard InChI: InChI=1S/C16H21N3S/c1-11(2)7-8-18-10-13-5-4-6-14-15(13)19(9-12(18)3)16(20)17-14/h4-7,12H,8-10H2,1-3H3,(H,17,20)/t12-/m1/s1

Standard InChI Key: WTTIBCHOELPGFK-GFCCVEGCSA-N

Parent:

ALA79403
R-(-)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-butenyl)-imidazo[4,5,1-jk][1,4]-benzodiazepin-2(1H)-thione

MT4 (17854 Activities)

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

pol Human immunodeficiency virus type 1 reverse transcriptase (18245 Activities)

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

pol Human immunodeficiency virus type 2 pol protein (31 Activities)

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

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

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

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

Molecular Weight: 287.43	Molecular Weight (Monoisotopic): 287.1456	AlogP: 3.50	#Rotatable Bonds: 2
Polar Surface Area: 21.06	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.39	CX Basic pKa: 6.96	CX LogP: 3.62	CX LogD: 3.63
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.67	Np Likeness Score: -0.45

1. Tucker TJ, Lyle TA, Wiscount CM, Britcher SF, Young SD, Sanders WM, Lumma WC, Goldman ME, O'Brien JA, Ball RG.. (1994) Synthesis of a series of 4-(arylethynyl)-6-chloro-4-cyclopropyl-3,4-dihydroquinazolin-2(1H)-ones as novel non-nucleoside HIV-1 reverse transcriptase inhibitors., 37 (15): [PMID:7520079] [10.1021/jm00041a023]
2. Artico M, Silvestri R, Massa S, Loi AG, Corrias S, Piras G, La Colla P.. (1996) 2-Sulfonyl-4-chloroanilino moiety: a potent pharmacophore for the anti-human immunodeficiency virus type 1 activity of pyrrolyl aryl sulfones., 39 (2): [PMID:8558522] [10.1021/jm950568w]

Source(1):