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Compounds
ALA318253

(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoylamino)-propionic acid

ID: ALA318253

Chembl Id: CHEMBL318253

PubChem CID: 10366183

Max Phase: Preclinical

Molecular Formula: C25H36N2O5

Molecular Weight: 444.57

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@@H](Cc1ccccc1)[C@@H](C)/C=C(C)/C=C/[C@H](NC(C)=O)[C@H](C)C(=O)N[C@H](C)C(=O)O

Standard InChI: InChI=1S/C25H36N2O5/c1-16(14-17(2)23(32-6)15-21-10-8-7-9-11-21)12-13-22(27-20(5)28)18(3)24(29)26-19(4)25(30)31/h7-14,17-19,22-23H,15H2,1-6H3,(H,26,29)(H,27,28)(H,30,31)/b13-12+,16-14+/t17-,18-,19+,22-,23-/m0/s1

Standard InChI Key: JTOZWTDCDPQQIV-INTSVSHNSA-N

Alternative Forms

Parent:

ALA318253
(R)-2-((4E,6E)-(2S,3S,8S,9S)-3-Acetylamino-9-methoxy-2,6,8-trimethyl-10-phenyl-deca-4,6-dienoylamino)-propionic acid

Associated Targets(Human)

PPM1B Tchem Protein phosphatase 2C beta (71 Activities)

Discover Target: PPM1B

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

PPM1A Tchem Protein phosphatase 2C alpha (38 Activities)

Discover Target: PPM1A

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

Associated Targets(non-human)

PPP2CA Serine/threonine protein phosphatase 2A, catalytic subunit, alpha isoform (49 Activities)

Discover Target: PPP2CA

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: 444.57	Molecular Weight (Monoisotopic): 444.2624	AlogP: 3.11	#Rotatable Bonds: 12
Polar Surface Area: 104.73	Molecular Species: ACID	HBA: 4	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.87	CX Basic pKa: ┄	CX LogP: 2.95	CX LogD: -0.28
Aromatic Rings: 1	Heavy Atoms: 32	QED Weighted: 0.43	Np Likeness Score: 0.83

References

1. Gulledge BM, Aggen JB, Eng H, Sweimeh K, Chamberlin AR.. (2003) Microcystin analogues comprised only of Adda and a single additional amino acid retain moderate activity as PP1/PP2A inhibitors., 13 (17): [PMID:14611855] [10.1016/s0960-894x(03)00588-2]

Source

Source(1):

Scientific Literature