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Compounds
ALA458033

(+)-(20S)-20-(dimethylamino)-16alpha-hydroxy-3-(3'alpha-isopropyl)-la ctam-5alpha-pregn-2-en-4-one

ID: ALA458033

Chembl Id: CHEMBL458033

PubChem CID: 44584023

Max Phase: Preclinical

Molecular Formula: C29H46N2O3

Molecular Weight: 470.70

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1CN(C2=CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@@H](O)C[C@@H]43)C2=O)C1=O

Standard InChI: InChI=1S/C29H46N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h11,16-22,24-25,32H,8-10,12-15H2,1-7H3/t17-,18+,19-,20-,21-,22-,24-,25-,28+,29-/m0/s1

Standard InChI Key: UOUGFQVCCBWYHB-FDBJBNRWSA-N

Alternative Forms

Parent:

ALA458033
(3R)-1-[(5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one

Associated Targets(Human)

EBP Tchem Anti-estrogen binding site (AEBS) (124 Activities)

Discover Target: EBP

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

Ishikawa (877 Activities)

Explore this target

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

Molecule Features

Natural Product: Yes	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: 470.70	Molecular Weight (Monoisotopic): 470.3508	AlogP: 4.35	#Rotatable Bonds: 4
Polar Surface Area: 60.85	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.07	CX LogP: 3.70	CX LogD: 2.03
Aromatic Rings: ┄	Heavy Atoms: 34	QED Weighted: 0.62	Np Likeness Score: 2.52

References

1. Chang LC, Bhat KP, Pisha E, Kennelly EJ, Fong HH, Pezzuto JM, Kinghorn AD.. (1998) Activity-guided isolation of steroidal alkaloid antiestrogen-binding site inhibitors from Pachysandra procumbens., 61 (10): [PMID:9784163] [10.1021/np980162x]

Source

Source(1):

Scientific Literature