benzyl(S)-1-((S)-1-((2S,3S)-1-cyclohexyl-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamate 2,2,2-trifluoroacetate

ID: ALA3344163

PubChem CID: 118717580

Max Phase: Preclinical

Molecular Formula: C36H56F3N7O8

Molecular Weight: 657.86

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NC1CCCCC1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C34H55N7O6.C2HF3O2/c1-23(38-32(45)27(18-11-19-37-33(35)36)41-34(46)47-22-25-14-7-3-8-15-25)31(44)40-28(20-24-12-5-2-6-13-24)29(42)21-30(43)39-26-16-9-4-10-17-26;3-2(4,5)1(6)7/h3,7-8,14-15,23-24,26-29,42H,2,4-6,9-13,16-22H2,1H3,(H,38,45)(H,39,43)(H,40,44)(H,41,46)(H4,35,36,37);(H,6,7)/t23-,27-,28-,29-;/m0./s1

Standard InChI Key: LLMGUXHGJJSFCY-RTVSENNESA-N

Molfile:

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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

BACE1 Tchem Beta-secretase 1 (15641 Activities)

Discover Target: BACE1

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

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

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

Calculated Properties

Molecular Weight: 657.86	Molecular Weight (Monoisotopic): 657.4214	AlogP: 2.70	#Rotatable Bonds: 17
Polar Surface Area: 207.76	Molecular Species: BASE	HBA: 7	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 9	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.44	CX Basic pKa: 11.84	CX LogP: 2.07	CX LogD: -0.02
Aromatic Rings: 1	Heavy Atoms: 47	QED Weighted: 0.07	Np Likeness Score: 0.05

References

1. Sleebs BE, Gazdik M, O'Neill MT, Rajasekaran P, Lopaticki S, Lackovic K, Lowes K, Smith BJ, Cowman AF, Boddey JA.. (2014) Transition state mimetics of the Plasmodium export element are potent inhibitors of Plasmepsin V from P. falciparum and P. vivax., 57 (18): [PMID:25167370] [10.1021/jm500797g]

benzyl(S)-1-((S)-1-((2S,3S)-1-cyclohexyl-5-(cyclohexylamino)-3-hydroxy-5-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylcarbamate 2,2,2-trifluoroacetate

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source