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

ID: ALA3233054

Chembl Id: CHEMBL3233054

PubChem CID: 90671284

Max Phase: Preclinical

Molecular Formula: C38H66N6O7

Molecular Weight: 718.98

Molecule Type: Small molecule

Associated Items:

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)C(C)(C)C)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/C38H66N6O7/c1-10-24(6)31(41-33(47)26(20-22(2)3)29(45)21-25-14-11-17-42(25)37(51)38(7,8)9)34(48)40-30(23(4)5)36(50)44-19-13-16-28(44)35(49)43-18-12-15-27(43)32(39)46/h22-31,45H,10-21H2,1-9H3,(H2,39,46)(H,40,48)(H,41,47)/t24-,25-,26+,27-,28-,29-,30-,31-/m1/s1

Standard InChI Key:  PBYCLJFHBFQPQF-IWXYMQOJSA-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: 718.98Molecular Weight (Monoisotopic): 718.4993AlogP: 2.58#Rotatable Bonds: 15
Polar Surface Area: 182.45Molecular Species: NEUTRALHBA: 7HBD: 4
#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 5#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.34CX Basic pKa: 0.05CX LogP: 2.36CX LogD: 2.36
Aromatic Rings: Heavy Atoms: 51QED Weighted: 0.20Np Likeness Score: -0.12

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