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Compounds
ALA3133034

(R)-methyl 2-((2S,11aS)-10-(2-aminoethyl)-2-(hexadecylsulfonamido)-5,11-dioxo-2,3,5,10,11,11a-hexahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-7-carboxamido)-3-(3,7,11-trimethyldodeca-2,6,10-trienylthio)propanoate

ID: ALA3133034

Chembl Id: CHEMBL3133034

PubChem CID: 11764509

Max Phase: Preclinical

Molecular Formula: C50H81N5O7S2

Molecular Weight: 928.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CCN)c3ccc(C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC)cc3C(=O)N2C1

Standard InChI: InChI=1S/C50H81N5O7S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33-64(60,61)53-42-35-46-49(58)54(31-30-51)45-28-27-41(34-43(45)48(57)55(46)36-42)47(56)52-44(50(59)62-6)37-63-32-29-40(5)26-22-25-39(4)24-21-23-38(2)3/h23,25,27-29,34,42,44,46,53H,7-22,24,26,30-33,35-37,51H2,1-6H3,(H,52,56)/b39-25+,40-29+/t42-,44-,46-/m0/s1

Standard InChI Key: NFUAOGQOUNFGQJ-CISJRDHLSA-N

Alternative Forms

Parent:

ALA3133034
methyl (2R)-2-[[(6aS,8S)-5-(2-aminoethyl)-8-(hexadecylsulfonylamino)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-2-carbonyl]amino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoate

Associated Targets(Human)

LYPLA1 Tchem Acyl-protein thioesterase 1 (16 Activities)

Discover Target: LYPLA1

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: 928.36	Molecular Weight (Monoisotopic): 927.5577	AlogP: 9.40	#Rotatable Bonds: 32
Polar Surface Area: 168.21	Molecular Species: BASE	HBA: 9	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.50	CX Basic pKa: 8.98	CX LogP: 8.90	CX LogD: 7.46
Aromatic Rings: 1	Heavy Atoms: 64	QED Weighted: 0.04	Np Likeness Score: -0.01

References

1. Davda D, Martin BR.. (2014) Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation., 5 (3): [PMID:25558349] [10.1039/c3md00333g]

Source

Source(1):

Scientific Literature