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Compounds
ALA1091002

(R)-N-benzyl-2-((2R,3S)-3-((2R,3R)-1-((R)-1-((R)-2-((R)-2-carbamoylpyrrolidine-1-carbonyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylamino)-3-methyl-1-oxopentan-2-ylcarbamoyl)-2-hydroxy-5-methylhexyl)pyrrolidine-1-carboxamide

ID: ALA1091002

Chembl Id: CHEMBL1091002

PubChem CID: 46885044

Max Phase: Preclinical

Molecular Formula: C41H65N7O7

Molecular Weight: 768.01

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@@H](C)[C@@H](NC(=O)[C@@H](CC(C)C)[C@H](O)C[C@H]1CCCN1C(=O)NCc1ccccc1)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O)C(C)C

Standard InChI: InChI=1S/C41H65N7O7/c1-7-27(6)35(38(52)44-34(26(4)5)40(54)48-21-13-18-32(48)39(53)47-20-12-17-31(47)36(42)50)45-37(51)30(22-25(2)3)33(49)23-29-16-11-19-46(29)41(55)43-24-28-14-9-8-10-15-28/h8-10,14-15,25-27,29-35,49H,7,11-13,16-24H2,1-6H3,(H2,42,50)(H,43,55)(H,44,52)(H,45,51)/t27-,29-,30+,31-,32-,33-,34-,35-/m1/s1

Standard InChI Key: MDGUCYZMXLQNHI-HCCIIKIBSA-N

Alternative Forms

Parent:

ALA1091002
(2R)-N-benzyl-2-[(2R,3S)-3-[[(2R,3R)-1-[[(2R)-1-[(2R)-2-[(2R)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-2-hydroxy-5-methylhexyl]pyrrolidine-1-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

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: 768.01	Molecular Weight (Monoisotopic): 767.4945	AlogP: 2.91	#Rotatable Bonds: 17
Polar Surface Area: 194.48	Molecular Species: NEUTRAL	HBA: 7	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 14	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.30	CX Basic pKa: ┄	CX LogP: 2.17	CX LogD: 2.17
Aromatic Rings: 1	Heavy Atoms: 55	QED Weighted: 0.16	Np Likeness Score: -0.30

References

1. Tatsumi T, Awahara C, Naka H, Aimoto S, Konno H, Nosaka K, Akaji K.. (2010) Evaluation of retro-inverso modifications of HTLV-1 protease inhibitors containing a hydroxyethylamine isoster., 18 (7): [PMID:20226680] [10.1016/j.bmc.2010.02.019]
2. Awahara C, Tatsumi T, Furuta S, Shinjoh G, Konno H, Nosaka K, Kobayashi K, Hattori Y, Akaji K.. (2014) Effect of prime-site sequence of retro-inverso-modified HTLV-1 protease inhibitor., 22 (8): [PMID:24680060] [10.1016/j.bmc.2014.02.050]

Source

Source(1):

Scientific Literature