(R)-1-((R)-1-((R)-2-((2R,3R)-2-((S)-2-((R)-2-((R)-1-((2R,3R)-2-amino-3-methylpentanoyl)pyrrolidin-2-yl)-1-hydroxyethyl)-4-methylpentanamido)-3-methylpentanamido)-3-methylbutanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

ID: ALA3237160

Chembl Id: CHEMBL3237160

PubChem CID: 90671285

Max Phase: Preclinical

Molecular Formula: C39H69N7O7

Molecular Weight: 748.02

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@@H](N)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/C39H69N7O7/c1-9-24(7)31(40)38(52)44-17-11-14-26(44)21-30(47)27(20-22(3)4)35(49)43-33(25(8)10-2)36(50)42-32(23(5)6)39(53)46-19-13-16-29(46)37(51)45-18-12-15-28(45)34(41)48/h22-33,47H,9-21,40H2,1-8H3,(H2,41,48)(H,42,50)(H,43,49)/t24-,25-,26-,27+,28-,29-,30-,31-,32-,33-/m1/s1

Standard InChI Key:  JTYMNFFDOBNBHG-GGMTVDGHSA-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: 748.02Molecular Weight (Monoisotopic): 747.5258AlogP: 1.90#Rotatable Bonds: 18
Polar Surface Area: 208.47Molecular Species: NEUTRALHBA: 8HBD: 5
#RO5 Violations: 1HBA (Lipinski): 14HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.28CX Basic pKa: 8.50CX LogP: 1.53CX LogD: 0.41
Aromatic Rings: Heavy Atoms: 53QED Weighted: 0.14Np Likeness Score: 0.05

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