1N-{2-[3-(4,7,11-trihydroxyperhydrocyclopenta[a]phenanthren-1-yl)butylcarboxamido]ethyl}-4-(2,6,10-trihydroxyperhydrocyclopenta[3,4]cyclobuta[a]phenanthren-7-yl)pentanamide

ID: ALA3085549

Chembl Id: CHEMBL3085549

PubChem CID: 76324377

Max Phase: Preclinical

Molecular Formula: C48H78N2O8

Molecular Weight: 811.16

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)NCCNC(=O)CC[C@H](C)[C@H]1CCC2C3C4C(C[C@@H](O)C3C21)C1CC[C@@H](O)CC1C[C@H]4O)[C@H]1CCC2C3C(C[C@@H](O)C21)C1CC[C@@H](O)CC1C[C@H]3O

Standard InChI:  InChI=1S/C48H78N2O8/c1-23(29-9-11-33-43(29)39(55)21-35-31-7-5-27(51)17-25(31)19-37(53)44(33)35)3-13-41(57)49-15-16-50-42(58)14-4-24(2)30-10-12-34-45(30)48-40(56)22-36-32-8-6-28(52)18-26(32)20-38(54)46(36)47(34)48/h23-40,43-48,51-56H,3-22H2,1-2H3,(H,49,57)(H,50,58)/t23-,24+,25?,26?,27-,28-,29-,30-,31?,32?,33?,34?,35?,36?,37-,38-,39-,40-,43?,44?,45?,46?,47?,48?/m1/s1

Standard InChI Key:  JUVUZYBONJCRRS-CNJWSCBKSA-N

Associated Targets(non-human)

Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Benjaminiella (5 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Yarrowia lipolytica (267 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: 811.16Molecular Weight (Monoisotopic): 810.5758AlogP: 4.66#Rotatable Bonds: 11
Polar Surface Area: 179.58Molecular Species: NEUTRALHBA: 8HBD: 8
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 8#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: CX LogP: 2.38CX LogD: 2.38
Aromatic Rings: Heavy Atoms: 58QED Weighted: 0.14Np Likeness Score: 0.71

References

1. Salunke DB, Hazra BG, Pore VS, Bhat MK, Nahar PB, Deshpande MV..  (2004)  New steroidal dimers with antifungal and antiproliferative activity.,  47  (6): [PMID:14998344] [10.1021/jm030376y]

Source