(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetoxy-11-hydroxy-4,4,10,13-tetramethyl-17-((R)-6-methyl-5-methyleneheptan-2-yl)-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3-diyl bis(2-(((9H-fluoren-9-yl)methoxy)carbonylamino)acetate)

ID: ALA447061

Chembl Id: CHEMBL447061

PubChem CID: 3011647

Max Phase: Preclinical

Molecular Formula: C66H76N2O11

Molecular Weight: 1073.34

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)[C@H](OC(=O)CNC(=O)OCC2c4ccccc4-c4ccccc42)C(C)(C)[C@@H]1CC3)C(C)C

Standard InChI:  InChI=1S/C66H76N2O11/c1-37(2)38(3)26-27-39(4)52-29-30-53-49-28-31-55-64(6,7)60(79-57(71)34-68-63(74)76-36-51-47-24-16-12-20-43(47)44-21-13-17-25-48(44)51)54(32-65(55,8)58(49)59(72)61(66(52,53)9)77-40(5)69)78-56(70)33-67-62(73)75-35-50-45-22-14-10-18-41(45)42-19-11-15-23-46(42)50/h10-25,30,37,39,50-52,54-55,59-61,72H,3,26-29,31-36H2,1-2,4-9H3,(H,67,73)(H,68,74)/t39-,52-,54-,55+,59-,60+,61+,65+,66-/m1/s1

Standard InChI Key:  VNTVZZZFGACMBJ-FFBNIYLOSA-N

Associated Targets(non-human)

pol Human immunodeficiency virus type 1 integrase (9041 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ecoRIR Type-2 restriction enzyme EcoRI (39 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: 1073.34Molecular Weight (Monoisotopic): 1072.5449AlogP: #Rotatable Bonds:
Polar Surface Area: Molecular Species: HBA: HBD:
#RO5 Violations: HBA (Lipinski): HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: CX LogD:
Aromatic Rings: Heavy Atoms: QED Weighted: Np Likeness Score:

References

1. Singh SB, Ondeyka JG, Schleif WA, Felock P, Hazuda DJ..  (2003)  Chemistry and structure-activity relationship of HIV-1 integrase inhibitor integracide B and related natural products.,  66  (10): [PMID:14575434] [10.1021/np030211s]

Source