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Compounds
ALA100097

(S)-2-{(S)-4-carboxy-2-[(S)-2-hexadecanoylamino-3-(4-hydroxy-phenyl)-propionylamino]-butyrylamino}-4-methyl-pentanoic acid

ID: ALA100097

Chembl Id: CHEMBL100097

PubChem CID: 474704

Max Phase: Preclinical

Molecular Formula: C36H59N3O8

Molecular Weight: 661.88

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI: InChI=1S/C36H59N3O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-32(41)37-30(25-27-18-20-28(40)21-19-27)35(45)38-29(22-23-33(42)43)34(44)39-31(36(46)47)24-26(2)3/h18-21,26,29-31,40H,4-17,22-25H2,1-3H3,(H,37,41)(H,38,45)(H,39,44)(H,42,43)(H,46,47)/t29-,30-,31-/m0/s1

Standard InChI Key: YCMKOHGHLOKOCM-CHQNGUEUSA-N

Alternative Forms

Parent:

ALA100097
(S)-2-{(S)-4-carboxy-2-[(S)-2-hexadecanoylamino-3-(4-hydroxy-phenyl)-propionylamino]-butyrylamino}-4-methyl-pentanoic acid

Associated Targets(non-human)

PRE2 Proteasome Macropain subunit PRE2 (43 Activities)

Discover Target: PRE2

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

PRE1 Proteasome Macropain subunit (35 Activities)

Discover Target: PRE1

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

PRE7 Proteasome component C5 (37 Activities)

Discover Target: PRE7

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: 661.88	Molecular Weight (Monoisotopic): 661.4302	AlogP: 5.87	#Rotatable Bonds: 27
Polar Surface Area: 182.13	Molecular Species: ACID	HBA: 6	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 11	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 3.52	CX Basic pKa: ┄	CX LogP: 6.90	CX LogD: 0.44
Aromatic Rings: 1	Heavy Atoms: 47	QED Weighted: 0.06	Np Likeness Score: 0.26

References

1. Basse N, Papapostolou D, Pagano M, Reboud-Ravaux M, Bernard E, Felten AS, Vanderesse R.. (2006) Development of lipopeptides for inhibiting 20S proteasomes., 16 (12): [PMID:16630721] [10.1016/j.bmcl.2006.03.033]

Source

Source(1):

Scientific Literature