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Compounds
ALA382150

4(3'alpha-15'beta-dihydroxy-5beta-estran-17'beta-yl)furan-2-methyl alcohol

ID: ALA382150

Chembl Id: CHEMBL382150

PubChem CID: 11581583

Max Phase: Preclinical

Molecular Formula: C23H34O4

Molecular Weight: 374.52

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@H]43)[C@@H]1[C@H](O)C[C@@H]2c1coc(CO)c1

Standard InChI: InChI=1S/C23H34O4/c1-23-7-6-18-17-5-3-15(25)8-13(17)2-4-19(18)22(23)21(26)10-20(23)14-9-16(11-24)27-12-14/h9,12-13,15,17-22,24-26H,2-8,10-11H2,1H3/t13-,15-,17+,18-,19-,20-,21-,22-,23-/m1/s1

Standard InChI Key: QITLQPRRSKXZHY-IXHFXMIZSA-N

Alternative Forms

Parent:

ALA382150
(3R,5R,8R,9R,10S,13R,14S,15R,17S)-17-[5-(hydroxymethyl)furan-3-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,15-diol

Associated Targets(Human)

ATP1A1 Tclin Sodium/potassium-transporting ATPase (386 Activities)

Discover Target: ATP1A1

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

Homo sapiens (32628 Activities)

Explore this target

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

NT2 (89 Activities)

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

Associated Targets(non-human)

Cavia porcellus (23802 Activities)

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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: 374.52	Molecular Weight (Monoisotopic): 374.2457	AlogP: 3.84	#Rotatable Bonds: 2
Polar Surface Area: 73.83	Molecular Species: NEUTRAL	HBA: 4	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.71	CX Basic pKa: ┄	CX LogP: 2.54	CX LogD: 2.54
Aromatic Rings: 1	Heavy Atoms: 27	QED Weighted: 0.74	Np Likeness Score: 2.32

References

1. Deutsch J, Jang HG, Mansur N, Ilovich O, Shpolansky U, Galili D, Feldman T, Rosen H, Lichtstein D.. (2006) 4-(3'alpha15'beta-dihydroxy-5'beta-estran-17'beta-yl)furan-2-methyl alcohol: an anti-digoxin agent with a novel mechanism of action., 49 (2): [PMID:16420045] [10.1021/jm0505819]

Source

Source(1):

Scientific Literature