(R)-1-((R)-1-((R)-2-((2R,3R)-2-((S)-2-((R)-1-hydroxy-2-((R)-1-(2-propylpentanoyl)pyrrolidin-2-yl)ethyl)-4-methylpentanamido)-3-methylpentanamido)-3-methylbutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

ID: ALA3237159

Chembl Id: CHEMBL3237159

PubChem CID: 90671283

Max Phase: Preclinical

Molecular Formula: C41H72N6O7

Molecular Weight: 761.06

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC(CCC)C(=O)N1CCC[C@@H]1C[C@@H](O)[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O)C(C)C)[C@H](C)CC

Standard InChI:  InChI=1S/C41H72N6O7/c1-9-15-28(16-10-2)39(52)45-20-12-17-29(45)24-33(48)30(23-25(4)5)37(50)44-35(27(8)11-3)38(51)43-34(26(6)7)41(54)47-22-14-19-32(47)40(53)46-21-13-18-31(46)36(42)49/h25-35,48H,9-24H2,1-8H3,(H2,42,49)(H,43,51)(H,44,50)/t27-,29-,30+,31-,32-,33-,34-,35-/m1/s1

Standard InChI Key:  MOLCTDXCDUMPOJ-HCCIIKIBSA-N

Associated Targets(non-human)

prt Protease (104 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 761.06Molecular Weight (Monoisotopic): 760.5462AlogP: 3.75#Rotatable Bonds: 20
Polar Surface Area: 182.45Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.29CX Basic pKa: 0.48CX LogP: 3.58CX LogD: 3.58
Aromatic Rings: Heavy Atoms: 54QED Weighted: 0.15Np Likeness Score: 0.00

References

1. 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