NA

ID: ALA4291011

Chembl Id: CHEMBL4291011

PubChem CID: 10396050

Max Phase: Preclinical

Molecular Formula: C51H79NO12S

Molecular Weight: 930.25

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](SC)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/C51H79NO12S/c1-30-16-12-11-13-17-31(2)44(65-10)28-38-21-19-36(7)51(60,64-38)48(57)49(58)52-23-15-14-18-39(52)50(59)63-42(33(4)26-37-20-22-40(53)43(27-37)61-8)29-41(54)32(3)25-35(6)46(56)47(62-9)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43-,44-,46-,47+,51-/m1/s1

Standard InChI Key:  XJCJPNYCJVFSFG-FQYPWIRXSA-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: 930.25Molecular Weight (Monoisotopic): 929.5323AlogP: 6.90#Rotatable Bonds: 6
Polar Surface Area: 186.20Molecular Species: NEUTRALHBA: 13HBD: 3
#RO5 Violations: 3HBA (Lipinski): 13HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.96CX Basic pKa: CX LogP: 8.34CX LogD: 8.34
Aromatic Rings: Heavy Atoms: 65QED Weighted: 0.14Np Likeness Score: 1.83

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