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Compounds
ALA384977

2-[(4R)-4-[(1S,2S,5S,7R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-5-[2-({4-[(10S,11S,14S,15S,17R)-14-hydroxy-15-methyl-5-oxo-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-17-yl]phenyl}(methyl)amino)ethoxy]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

ID: ALA384977

Chembl Id: CHEMBL384977

PubChem CID: 11274608

Max Phase: Preclinical

Molecular Formula: C56H80N2O9S

Molecular Weight: 957.33

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]45)cc3)C[C@@]21C

Standard InChI: InChI=1S/C56H80N2O9S/c1-7-22-56(63)24-21-45-42-15-11-36-29-39(59)14-16-41(36)51(42)43(33-54(45,56)4)35-9-12-38(13-10-35)58(6)26-27-67-40-20-23-53(3)37(30-40)31-48(60)52-46-18-17-44(55(46,5)49(61)32-47(52)53)34(2)8-19-50(62)57-25-28-68(64,65)66/h9-10,12-13,29,34,37,40,42-49,52,60-61,63H,8,11,14-21,23-28,30-33H2,1-6H3,(H,57,62)(H,64,65,66)/t34-,37+,40+,42+,43-,44-,45+,46+,47+,48-,49+,52+,53+,54+,55-,56+/m1/s1

Standard InChI Key: YZGYJKLORVHAQG-WTUNXRGPSA-N

Alternative Forms

Parent:

ALA384977
2-[[(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[2-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-2,3,4,5,6,7,8,

Associated Targets(Human)

TAT Tbio Tyrosine aminotransferase (14 Activities)

Discover Target: TAT

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

Associated Targets(non-human)

Nr3c1 Glucocorticoid receptor (1330 Activities)

Discover Target: Nr3c1

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: 957.33	Molecular Weight (Monoisotopic): 956.5585	AlogP: 8.18	#Rotatable Bonds: 13
Polar Surface Area: 173.70	Molecular Species: ACID	HBA: 9	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: -1.16	CX Basic pKa: 3.20	CX LogP: 5.45	CX LogD: 4.15
Aromatic Rings: 1	Heavy Atoms: 68	QED Weighted: 0.10	Np Likeness Score: 1.44

References

1. von Geldern TW, Tu N, Kym PR, Link JT, Jae HS, Lai C, Apelqvist T, Rhonnstad P, Hagberg L, Koehler K, Grynfarb M, Goos-Nilsson A, Sandberg J, Osterlund M, Barkhem T, Höglund M, Wang J, Fung S, Wilcox D, Nguyen P, Jakob C, Hutchins C, Färnegårdh M, Kauppi B, Ohman L, Jacobson PB.. (2004) Liver-selective glucocorticoid antagonists: a novel treatment for type 2 diabetes., 47 (17): [PMID:15293993] [10.1021/jm0400045]

Source

Source(1):

Scientific Literature