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Compounds
ALA2069023

Octanedioic acid 14-hydroxy-10,13-dimethyl-17-(6-oxo-6H-pyran-3-yl)-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester methyl ester

ID: ALA2069023

Chembl Id: CHEMBL2069023

PubChem CID: 70688775

Max Phase: Preclinical

Molecular Formula: C33H48O7

Molecular Weight: 556.74

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)CCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)CC[C@]32O)C1

Standard InChI: InChI=1S/C33H48O7/c1-31-17-14-24(40-30(36)9-7-5-4-6-8-28(34)38-3)20-23(31)11-12-27-26(31)15-18-32(2)25(16-19-33(27,32)37)22-10-13-29(35)39-21-22/h10,13,21,23-27,37H,4-9,11-12,14-20H2,1-3H3/t23-,24+,25-,26+,27-,31+,32-,33+/m1/s1

Standard InChI Key: MFFIAADGYJRDIR-HKANKZDDSA-N

Alternative Forms

Parent:

ALA2069023
8-O-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1-O-methyl octanedioate

Associated Targets(Human)

CLCN3 Tchem H(+)/Cl(-) exchange transporter 3 (23 Activities)

Discover Target: CLCN3

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

HepG2 (196354 Activities)

Explore this target

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

Associated Targets(non-human)

CCRF S-180 (1031 Activities)

Explore this target

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

H22 (575 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: 556.74	Molecular Weight (Monoisotopic): 556.3400	AlogP: 6.31	#Rotatable Bonds: 9
Polar Surface Area: 103.04	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 0.27	CX LogP: 5.47	CX LogD: 5.47
Aromatic Rings: 1	Heavy Atoms: 40	QED Weighted: 0.28	Np Likeness Score: 2.01

References

1. Kamano Y, Yamashita A, Nogawa T, Morita H, Takeya K, Itokawa H, Segawa T, Yukita A, Saito K, Katsuyama M, Pettit GR.. (2002) QSAR evaluation of the Ch'an Su and related bufadienolides against the colchicine-resistant primary liver carcinoma cell line PLC/PRF/5(1)., 45 (25): [PMID:12459012] [10.1021/jm0202066]
2. Liu J, Zhang D, Li Y, Chen W, Ruan Z, Deng L, Wang L, Tian H, Yiu A, Fan C, Luo H, Liu S, Wang Y, Xiao G, Chen L, Ye W.. (2013) Discovery of bufadienolides as a novel class of ClC-3 chloride channel activators with antitumor activities., 56 (14): [PMID:23799775] [10.1021/jm400881m]

Source

Source(1):

Scientific Literature