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Compounds
ALA110686

(2-Isothiocyanato-ethyl)-carbamic acid 6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-dodecahydro-benzo[f]chromen-5-yl ester

ID: ALA110686

Chembl Id: CHEMBL110686

PubChem CID: 15098760

Max Phase: Preclinical

Molecular Formula: C24H36N2O7S

Molecular Weight: 496.63

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN=C=S)[C@@]2(C)O1

Standard InChI: InChI=1S/C24H36N2O7S/c1-7-21(4)12-15(28)24(31)22(5)14(27)8-9-20(2,3)17(22)16(29)18(23(24,6)33-21)32-19(30)26-11-10-25-13-34/h7,14,16-18,27,29,31H,1,8-12H2,2-6H3,(H,26,30)/t14-,16-,17-,18-,21-,22-,23+,24-/m0/s1

Standard InChI Key: VVJKHTANQSKZOE-PNUNPAGSSA-N

Alternative Forms

Parent:

ALA110686
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] N-(2-isothiocyanatoethyl)carbamate

Associated Targets(Human)

SLC2A1 Tchem Glucose transporter (14755 Activities)

Discover Target: SLC2A1

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

Associated Targets(non-human)

ADCY1 Adenylate cyclase type I (17 Activities)

Discover Target: ADCY1

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: 496.63	Molecular Weight (Monoisotopic): 496.2243	AlogP: 1.79	#Rotatable Bonds: 5
Polar Surface Area: 137.68	Molecular Species: NEUTRAL	HBA: 9	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.56	CX Basic pKa: 0.05	CX LogP: 2.14	CX LogD: 2.14
Aromatic Rings: ┄	Heavy Atoms: 34	QED Weighted: 0.20	Np Likeness Score: 2.41

References

1. Robbins JD, Laurenza A, Kosley RW, O'Malley GJ, Spahl B, Seamon KB.. (1991) (Aminoalkyl)carbamates of forskolin: intermediates for the synthesis of functionalized derivatives of forskolin with different specificities for adenylyl cyclase and the glucose transporter., 34 (11): [PMID:1956039] [10.1021/jm00115a009]

Source

Source(1):

Scientific Literature