ID: ALA5219929

Max Phase: Preclinical

Molecular Formula: C31H39N7O2

Molecular Weight: 541.70

Associated Items:

Representations

Canonical SMILES:  C[C@H]1COCCN1c1nc(N2CCO[C@@H]3CCCC[C@@H]32)nc2nc(-c3cccc(C4=NCC(C)(C)N4)c3)ccc12

Standard InChI:  InChI=1S/C31H39N7O2/c1-20-18-39-15-13-37(20)29-23-11-12-24(21-7-6-8-22(17-21)27-32-19-31(2,3)36-27)33-28(23)34-30(35-29)38-14-16-40-26-10-5-4-9-25(26)38/h6-8,11-12,17,20,25-26H,4-5,9-10,13-16,18-19H2,1-3H3,(H,32,36)/t20-,25-,26+/m0/s1

Standard InChI Key:  DSYRLCMYSSEZNQ-YMSRPXOMSA-N

Associated Targets(Human)

mTORC1 330 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

mTORC2 162 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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

Properties

Molecular Weight: 541.70Molecular Weight (Monoisotopic): 541.3165AlogP: 4.19#Rotatable Bonds: 4
Polar Surface Area: 88.00Molecular Species: BASEHBA: 9HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.58CX LogP: 5.40CX LogD: 4.21
Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.53Np Likeness Score: -0.62

References

1. Oleksak P, Nepovimova E, Chrienova Z, Musilek K, Patocka J, Kuca K..  (2022)  Contemporary mTOR inhibitor scaffolds to diseases breakdown: A patent review (2015-2021).,  238  [PMID:35688004] [10.1016/j.ejmech.2022.114498]

Source