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Compounds
ALA447735

(R)-3-((2S,3S)-3-((S)-2-((S)-2-amino-2-phenylacetamido)-3,3-dimethylbutanamido)-2-hydroxy-4-phenylbutanoyl)-5,5-dimethyl-N-neopentylthiazolidine-4-carboxamide

ID: ALA447735

Chembl Id: CHEMBL447735

PubChem CID: 44560420

Max Phase: Preclinical

Molecular Formula: C35H51N5O5S

Molecular Weight: 653.89

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: KNI-10680 | CHEMBL447735|KNI-10680|BDBM50478922

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

Standard InChI: InChI=1S/C35H51N5O5S/c1-33(2,3)20-37-31(44)28-35(7,8)46-21-40(28)32(45)26(41)24(19-22-15-11-9-12-16-22)38-30(43)27(34(4,5)6)39-29(42)25(36)23-17-13-10-14-18-23/h9-18,24-28,41H,19-21,36H2,1-8H3,(H,37,44)(H,38,43)(H,39,42)/t24-,25-,26-,27+,28+/m0/s1

Standard InChI Key: PITLJSCJQDTWGC-APNLASKRSA-N

Alternative Forms

Parent:

ALA447735
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-(2,2-dimethylpropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

Associated Targets(non-human)

prt Protease (104 Activities)

Discover Target: prt

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

protease Protease (2551 Activities)

Discover Target: protease

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: 653.89	Molecular Weight (Monoisotopic): 653.3611	AlogP: 3.15	#Rotatable Bonds: 11
Polar Surface Area: 153.86	Molecular Species: NEUTRAL	HBA: 7	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 10	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.04	CX Basic pKa: 7.23	CX LogP: 3.29	CX LogD: 3.07
Aromatic Rings: 2	Heavy Atoms: 46	QED Weighted: 0.25	Np Likeness Score: 0.45

References

1. Zhang M, Nguyen JT, Kumada HO, Kimura T, Cheng M, Hayashi Y, Kiso Y.. (2008) Locking the two ends of tetrapeptidic HTLV-I protease inhibitors inside the enzyme., 16 (14): [PMID:18558491] [10.1016/j.bmc.2008.05.052]
2. Nguyen JT, Kato K, Kumada HO, Hidaka K, Kimura T, Kiso Y.. (2011) Maintaining potent HTLV-I protease inhibition without the P3-cap moiety in small tetrapeptidic inhibitors., 21 (6): [PMID:21316958] [10.1016/j.bmcl.2011.01.048]
3. Nguyen JT, Kato K, Hidaka K, Kumada HO, Kimura T, Kiso Y.. (2011) Design and synthesis of several small-size HTLV-I protease inhibitors with different hydrophilicity profiles., 21 (8): [PMID:21392990] [10.1016/j.bmcl.2011.02.066]

Source

Source(1):

Scientific Literature