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Compounds
ALA3339152

(2S,4aS,5R,8aS)-5-(2-((trans)-4-carboxycyclohexyl)prop-1-enyl)-7-methyl-2-((S)-6-methylhept-5-en-2-yl)-1,2,4a,5,8,8a-hexahydronaphthalene-4a-carboxylic acid

ID: ALA3339152

Chembl Id: CHEMBL3339152

PubChem CID: 49841285

Max Phase: Preclinical

Molecular Formula: C30H44O4

Molecular Weight: 468.68

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)=CCC[C@H](C)[C@H]1C=C[C@@]2(C(=O)O)[C@H](CC(C)=C[C@@H]2/C=C(\C)[C@H]2CC[C@H](C(=O)O)CC2)C1

Standard InChI: InChI=1S/C30H44O4/c1-19(2)7-6-8-21(4)25-13-14-30(29(33)34)26(15-20(3)16-27(30)18-25)17-22(5)23-9-11-24(12-10-23)28(31)32/h7,13-15,17,21,23-27H,6,8-12,16,18H2,1-5H3,(H,31,32)(H,33,34)/b22-17+/t21-,23-,24-,25-,26+,27+,30-/m0/s1

Standard InChI Key: OTBMTWUPWVANPM-IZZFJEAPSA-N

Alternative Forms

Parent:

ALA3339152
(2S,4aS,5R,8aS)-5-[(E)-2-(4-carboxycyclohexyl)prop-1-enyl]-7-methyl-2-[(2S)-6-methylhept-5-en-2-yl]-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid

Associated Targets(Human)

BCL2L1 Tchem Bcl-xL/BAK (60 Activities)

Discover Target: BCL2L1

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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist (60 Activities)

Discover Target: MCL1

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: 468.68	Molecular Weight (Monoisotopic): 468.3240	AlogP: 7.44	#Rotatable Bonds: 8
Polar Surface Area: 74.60	Molecular Species: ACID	HBA: 2	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 4.32	CX Basic pKa: ┄	CX LogP: 7.24	CX LogD: 1.86
Aromatic Rings: ┄	Heavy Atoms: 34	QED Weighted: 0.36	Np Likeness Score: 2.20

References

1. Desrat S, Pujals A, Colas C, Dardenne J, Gény C, Favre L, Dumontet V, Iorga BI, Litaudon M, Raphaël M, Wiels J, Roussi F.. (2014) Pro-apoptotic meiogynin A derivatives that target Bcl-xL and Mcl-1., 24 (21): [PMID:25266781] [10.1016/j.bmcl.2014.09.004]

Source

Source(1):

Scientific Literature