[(1R,4bR,7S,8aR)-7-Hydroxy-1,4b,8,8-tetramethyl-10-oxo-dodecahydro-phenanthren-(2E)-ylidene]-acetic acid 2-dimethylamino-ethyl ester

Names and Identifiers

Canonical SMILES: C[C@H]1/C(=C/C(=O)OCCN(C)C)CCC2C1C(=O)C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C

Standard InChI: InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17?,19-,20-,22?,24+/m0/s1

Standard InChI Key: GMHWATCMBXIANN-PPOOWJADSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA323301
2-(dimethylamino)ethyl (2E)-2-[(1R,4bR,7S,8aR)-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate

Associated Targets(Human)

ATP12A Tchem Potassium-transporting ATPase alpha chain 2 (83 Activities)

Discover Target: ATP12A

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: 405.58	Molecular Weight (Monoisotopic): 405.2879	AlogP: 3.46	#Rotatable Bonds: 4
Polar Surface Area: 66.84	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.72	CX LogP: 3.45	CX LogD: 2.96
Aromatic Rings: ┄	Heavy Atoms: 29	QED Weighted: 0.57	Np Likeness Score: 2.26

References

1. De Munari S, Barassi P, Cerri A, Fedrizzi G, Gobbini M, Mabilia M, Melloni P.. (1998) A new approach to the design of novel inhibitors of Na+,K+-ATPase: 17alpha-substituted seco-D 5beta-androstane as cassaine analogues., 41 (16): [PMID:9685243] [10.1021/jm980108d]

Source

Source(1):

Scientific Literature