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Compounds
ALA1098670

N-((S)-1-((2S,3S)-5-((S)-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-1-oxopent-4-yn-2-ylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)picolinamide

ID: ALA1098670

Chembl Id: CHEMBL1098670

PubChem CID: 46236813

Max Phase: Preclinical

Molecular Formula: C33H44N6O6

Molecular Weight: 620.75

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C#CC[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O

Standard InChI: InChI=1S/C33H44N6O6/c1-6-12-24(32(44)38-26(30(34)42)17-20(2)3)36-28(41)19-27(40)25(18-22-13-8-7-9-14-22)37-33(45)29(21(4)5)39-31(43)23-15-10-11-16-35-23/h1,7-11,13-16,20-21,24-27,29,40H,12,17-19H2,2-5H3,(H2,34,42)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26-,27-,29-/m0/s1

Standard InChI Key: QMSGGPOVFCQUPJ-RRUDZPKISA-N

Alternative Forms

Parent:

ALA1098670
N-((S)-1-((2S,3S)-5-((S)-1-((S)-1-amino-4-methyl-1-oxopentan-2-ylamino)-1-oxopent-4-yn-2-ylamino)-3-hydroxy-5-oxo-1-phenylpentan-2-ylamino)-3-methyl-1-oxobutan-2-yl)picolinamide

Associated Targets(Human)

CTSD Tchem Cathepsin D (3201 Activities)

Discover Target: CTSD

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

Associated Targets(non-human)

PMII Plasmepsin 2 (774 Activities)

Discover Target: PMII

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

CHO (4503 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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: 620.75	Molecular Weight (Monoisotopic): 620.3322	AlogP: 0.84	#Rotatable Bonds: 17
Polar Surface Area: 192.61	Molecular Species: NEUTRAL	HBA: 7	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.05	CX Basic pKa: 2.10	CX LogP: 1.26	CX LogD: 1.26
Aromatic Rings: 2	Heavy Atoms: 45	QED Weighted: 0.14	Np Likeness Score: -0.16

References

1. Gupta D, Yedidi RS, Varghese S, Kovari LC, Woster PM.. (2010) Mechanism-based inhibitors of the aspartyl protease plasmepsin II as potential antimalarial agents., 53 (10): [PMID:20438064] [10.1021/jm100233b]
2. Cheuka PM, Dziwornu G, Okombo J, Chibale K.. (2020) Plasmepsin Inhibitors in Antimalarial Drug Discovery: Medicinal Chemistry and Target Validation (2000 to Present)., 63 (9): [PMID:31913032] [10.1021/acs.jmedchem.9b01622]

Source

Source(1):

Scientific Literature