NA

ID: ALA4279943

Chembl Id: CHEMBL4279943

PubChem CID: 10056711

Max Phase: Preclinical

Molecular Formula: C54H80N2O12

Molecular Weight: 949.24

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](c3ccc[nH]3)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O

Standard InChI:  InChI=1S/C54H80N2O12/c1-32-16-11-10-12-17-33(2)41(42-18-15-24-55-42)30-40-22-20-38(7)54(64,68-40)51(61)52(62)56-25-14-13-19-43(56)53(63)67-46(35(4)28-39-21-23-44(57)47(29-39)65-8)31-45(58)34(3)27-37(6)49(60)50(66-9)48(59)36(5)26-32/h10-12,15-18,24,27,32,34-36,38-41,43-44,46-47,49-50,55,57,60,64H,13-14,19-23,25-26,28-31H2,1-9H3/b12-10+,16-11+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41-,43+,44-,46+,47-,49-,50+,54-/m1/s1

Standard InChI Key:  BFWRMDLGCDPIDE-PWRNQFLYSA-N

Associated Targets(Human)

FKBP1A Tclin FK506-binding protein 1A (1014 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Fkbp1a Peptidyl-prolyl cis-trans isomerase FKBP1A (19 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: 949.24Molecular Weight (Monoisotopic): 948.5711AlogP: 7.28#Rotatable Bonds: 6
Polar Surface Area: 201.99Molecular Species: NEUTRALHBA: 12HBD: 4
#RO5 Violations: 3HBA (Lipinski): 14HBD (Lipinski): 4#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.96CX Basic pKa: CX LogP: 8.45CX LogD: 8.45
Aromatic Rings: 1Heavy Atoms: 68QED Weighted: 0.13Np Likeness Score: 1.68

References

1. Guduru SKR, Arya P..  (2018)  Synthesis and biological evaluation of rapamycin-derived, next generation small molecules.,  (1): [PMID:30108899] [10.1039/C7MD00474E]

Source