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Compounds
ALA190620

12-(2-Amino-3-hydroxy-propionylamino)-dodecanoic acid (2S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-2,3a-dihydroxy-3-(S)-hydroxy-3,6,9-trimethyl-8-(2-methyl-but-2-enoyloxy)-7-octanoyloxy-2,3,3a,4,5,6,6a,7,8,9b-decahydro-azuleno[4,5-b]furan-4-yl ester

ID: ALA190620

Chembl Id: CHEMBL190620

PubChem CID: 44400017

Max Phase: Preclinical

Molecular Formula: C45H74N2O14

Molecular Weight: 867.09

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCCCCCCCCCNC(=O)[C@@H](N)CO)[C@@]1(O)[C@H]2O[C@H](O)[C@@]1(C)O

Standard InChI: InChI=1S/C45H74N2O14/c1-8-10-11-17-20-24-34(51)58-38-36-35(29(4)37(38)59-41(53)28(3)9-2)39-45(56,44(7,55)42(54)60-39)32(26-43(36,6)61-30(5)49)57-33(50)23-21-18-15-13-12-14-16-19-22-25-47-40(52)31(46)27-48/h9,31-32,36-39,42,48,54-56H,8,10-27,46H2,1-7H3,(H,47,52)/b28-9-/t31-,32-,36+,37-,38-,39-,42-,43-,44+,45+/m0/s1

Standard InChI Key: VCSCDWJXQXRLJH-KUEUBZIDSA-N

Alternative Forms

Parent:

ALA190620
[(2S,3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-2,3,3a-trihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-4,5,6a,7,8,9b-hexahydro-2H-azuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-amino-3-hydroxypropanoyl]amino]dodecanoate

Associated Targets(Human)

ATP2A1 Tchem Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (55 Activities)

Discover Target: ATP2A1

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: 867.09	Molecular Weight (Monoisotopic): 866.5140	AlogP: 4.26	#Rotatable Bonds: 25
Polar Surface Area: 250.47	Molecular Species: NEUTRAL	HBA: 15	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.00	CX Basic pKa: 7.85	CX LogP: 4.47	CX LogD: 3.89
Aromatic Rings: ┄	Heavy Atoms: 61	QED Weighted: 0.02	Np Likeness Score: 1.66

References

1. Singh P, Mhaka AM, Christensen SB, Gray JJ, Denmeade SR, Isaacs JT.. (2005) Applying linear interaction energy method for rational design of noncompetitive allosteric inhibitors of the sarco- and endoplasmic reticulum calcium-ATPase., 48 (8): [PMID:15828839] [10.1021/jm049319a]

Source

Source(1):

Scientific Literature