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Compounds
ALA271878

(S)-3-((2S,3S)-3-((S)-2-((S)-2-acetamido-2-phenylacetamido)-3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutanoyl)-N-((2S,3S)-1-((S)-1-amino-4-(methylthio)-1-oxobutan-2-ylamino)-3-methyl-1-oxopentan-2-yl)-5,5-dimethylthiazolidine-4-carboxamide

ID: ALA271878

Chembl Id: CHEMBL271878

PubChem CID: 44455877

Max Phase: Preclinical

Molecular Formula: C43H63N7O8S2

Molecular Weight: 870.15

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: KNI-10220 | CHEMBL271878|KNI-10220|BDBM50371718

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)c2ccccc2)C(C)(C)C)CSC1(C)C)C(=O)N[C@@H](CCSC)C(N)=O

Standard InChI: InChI=1S/C43H63N7O8S2/c1-10-25(2)31(37(54)46-29(36(44)53)21-22-59-9)48-40(57)35-43(7,8)60-24-50(35)41(58)33(52)30(23-27-17-13-11-14-18-27)47-39(56)34(42(4,5)6)49-38(55)32(45-26(3)51)28-19-15-12-16-20-28/h11-20,25,29-35,52H,10,21-24H2,1-9H3,(H2,44,53)(H,45,51)(H,46,54)(H,47,56)(H,48,57)(H,49,55)/t25-,29-,30-,31-,32-,33-,34+,35-/m0/s1

Standard InChI Key: AMXJIKRNCOHDNZ-CODVFHOUSA-N

Alternative Forms

Parent:

ALA271878
(4S)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(2S,3S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carb

Associated Targets(non-human)

protease Protease (2551 Activities)

Discover Target: protease

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

gag-pro Human T-cell leukemia virus type I protease (57 Activities)

Discover Target: gag-pro

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: 870.15	Molecular Weight (Monoisotopic): 869.4180	AlogP: 2.42	#Rotatable Bonds: 20
Polar Surface Area: 229.13	Molecular Species: NEUTRAL	HBA: 10	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.58	CX Basic pKa: ┄	CX LogP: 2.17	CX LogD: 2.17
Aromatic Rings: 2	Heavy Atoms: 60	QED Weighted: 0.10	Np Likeness Score: 0.21

References

1. Nguyen JT, Zhang M, Kumada HO, Itami A, Nishiyama K, Kimura T, Cheng M, Hayashi Y, Kiso Y.. (2008) Truncation and non-natural amino acid substitution studies on HTLV-I protease hexapeptidic inhibitors., 18 (1): [PMID:18006315] [10.1016/j.bmcl.2007.10.066]

Source

Source(1):

Scientific Literature