NA

ID: ALA4287849

Chembl Id: CHEMBL4287849

PubChem CID: 10234693

Max Phase: Preclinical

Molecular Formula: C50H77NO12

Molecular Weight: 884.16

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)CC[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/C50H77NO12/c1-30-15-11-10-12-16-31(2)25-34(5)44(54)46(61-9)45(55)35(6)26-32(3)41(53)29-42(33(4)27-37-20-23-40(52)43(28-37)60-8)62-49(58)39-17-13-14-24-51(39)48(57)47(56)50(59)36(7)19-22-38(63-50)21-18-30/h10-12,15-16,26,31-34,36-40,42-43,45-46,52,55,59H,13-14,17-25,27-29H2,1-9H3/b11-10+,16-12+,30-15+,35-26+/t31-,32-,33-,34-,36-,37+,38-,39+,40-,42+,43-,45-,46+,50-/m1/s1

Standard InChI Key:  OUNADCPYEMRCEK-YDUDUXBDSA-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
Splenocyte (1641 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: 884.16Molecular Weight (Monoisotopic): 883.5446AlogP: 6.56#Rotatable Bonds: 5
Polar Surface Area: 186.20Molecular Species: NEUTRALHBA: 12HBD: 3
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.96CX Basic pKa: CX LogP: 8.11CX LogD: 8.11
Aromatic Rings: Heavy Atoms: 63QED Weighted: 0.15Np Likeness Score: 2.05

References

1. Guduru SKR, Arya P..  (2018)  Synthesis and biological evaluation of rapamycin-derived, next generation small molecules.,  (1): [PMID:30108899] [10.1039/C7MD00474E]
2. Chen Y, Zhou X..  (2020)  Research progress of mTOR inhibitors.,  208  [PMID:32966896] [10.1016/j.ejmech.2020.112820]

Source