(E,Z)10,13-Dimethyl-tetradecahydro-cyclopenta[a]phenanthrene-3,6,17-trione 3-[O-(2-amino-ethyl)-oxime]

Names and Identifiers

Canonical SMILES: C[C@]12CCC(=NOCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI: InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/t14-,15-,16-,17+,20+,21-/m0/s1

Standard InChI Key: MPYLDWFDPHRTEG-IFVNMTGRSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA2093999
ISTAROXIME

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

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

Explore this target

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

SARS-CoV-2 (38078 Activities)

Explore this target

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: Yes	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: 360.50	Molecular Weight (Monoisotopic): 360.2413	AlogP: 3.11	#Rotatable Bonds: 3
Polar Surface Area: 81.75	Molecular Species: BASE	HBA: 5	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.66	CX LogP: 2.64	CX LogD: 1.36
Aromatic Rings: ┄	Heavy Atoms: 26	QED Weighted: 0.62	Np Likeness Score: 1.81

References

1. De Munari S, Cerri A, Gobbini M, Almirante N, Banfi L, Carzana G, Ferrari P, Marazzi G, Micheletti R, Schiavone A, Sputore S, Torri M, Zappavigna MP, Melloni P.. (2003) Structure-based design and synthesis of novel potent Na+,K+ -ATPase inhibitors derived from a 5alpha,14alpha-androstane scaffold as positive inotropic compounds., 46 (17): [PMID:12904068] [10.1021/jm030830y]
2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date,
3. Unpublished dataset,
4. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402]

Source

Source(4):