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Compounds
ALA4099367

(4aS,6aS,6bR,8aR,12aR,12bR,14bS)-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

ID: ALA4099367

Chembl Id: CHEMBL4099367

PubChem CID: 42631786

Max Phase: Preclinical

Molecular Formula: C36H56O8

Molecular Weight: 616.84

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI: InChI=1S/C36H56O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-24,26-29,37,39-41H,9-19H2,1-7H3/t21-,22+,23-,24+,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1

Standard InChI Key: YLNSHPHEFWMEJC-PNRHIYHBSA-N

Alternative Forms

Parent:

ALA4099367
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

Associated Targets(Human)

F3 Tclin Coagulation factor III (225 Activities)

Discover Target: F3

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: 616.84	Molecular Weight (Monoisotopic): 616.3975	AlogP: 4.70	#Rotatable Bonds: 3
Polar Surface Area: 133.52	Molecular Species: NEUTRAL	HBA: 8	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.20	CX Basic pKa: ┄	CX LogP: 4.89	CX LogD: 4.89
Aromatic Rings: ┄	Heavy Atoms: 44	QED Weighted: 0.27	Np Likeness Score: 3.11

References

1. Wang WW, Xu SH, Zhao YZ, Zhang C, Zhang YY, Yu BY, Zhang J.. (2017) Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity., 27 (4): [PMID:28109788] [10.1016/j.bmcl.2016.12.066]

Source

Source(1):

Scientific Literature