N-(4-chloro-1-oxo-3-phenethoxy-1H-isochromen-7-yl)-6-(6-(5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamido)hexanamide

ID: ALA1241101

PubChem CID: 23643985

Max Phase: Preclinical

Molecular Formula: C39H50ClN5O7S

Molecular Weight: 768.38

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: O=C(CCCCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)Nc1ccc2c(Cl)c(OCCc3ccccc3)oc(=O)c2c1

Standard InChI: InChI=1S/C39H50ClN5O7S/c40-35-28-19-18-27(24-29(28)37(49)52-38(35)51-23-20-26-12-4-1-5-13-26)43-34(48)17-7-3-11-22-41-32(46)15-6-2-10-21-42-33(47)16-9-8-14-31-36-30(25-53-31)44-39(50)45-36/h1,4-5,12-13,18-19,24,30-31,36H,2-3,6-11,14-17,20-23,25H2,(H,41,46)(H,42,47)(H,43,48)(H2,44,45,50)/t30-,31-,36-/m1/s1

Standard InChI Key: VVVPWOUPIRZCAH-PCJZJSDKSA-N

Molfile:

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M  END

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Protease, putative (11 Activities)

Explore this target

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

SUB1 Subtilisin-like protease (110 Activities)

Discover Target: SUB1

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: 768.38	Molecular Weight (Monoisotopic): 767.3119	AlogP: 6.09	#Rotatable Bonds: 22
Polar Surface Area: 167.87	Molecular Species: NEUTRAL	HBA: 8	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.19	CX Basic pKa: ┄	CX LogP: 4.87	CX LogD: 4.87
Aromatic Rings: 3	Heavy Atoms: 53	QED Weighted: 0.06	Np Likeness Score: -0.47

References

1. Arastu-Kapur S, Ponder EL, Fonović UP, Yeoh S, Yuan F, Fonović M, Grainger M, Phillips CI, Powers JC, Bogyo M.. (2008) Identification of proteases that regulate erythrocyte rupture by the malaria parasite Plasmodium falciparum., 4 (3): [PMID:18246061] [10.1038/nchembio.70]
2. Lidumniece E, Withers-Martinez C, Hackett F, Blackman MJ, Jirgensons A.. (2022) Subtilisin-like Serine Protease 1 (SUB1) as an Emerging Antimalarial Drug Target: Current Achievements in Inhibitor Discovery., 65 (19.0): [PMID:36137276] [10.1021/acs.jmedchem.2c01093]

N-(4-chloro-1-oxo-3-phenethoxy-1H-isochromen-7-yl)-6-(6-(5-((3aR,4R,6aS)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanamido)hexanamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source