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N1-(((5R,6S,6aS)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methyl)-N12-(((5S,6R)-6-methoxy-2,2-dimethyltetrahydrofuro[3,2-d][1,3]dioxol-5-yl)methyl)dodecane-1,12-diamine

ID: ALA2259704

Chembl Id: CHEMBL2259704

PubChem CID: 76311975

Max Phase: Preclinical

Molecular Formula: C30H56N2O8

Molecular Weight: 572.78

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CNCCCCCCCCCCCCNC[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC

Standard InChI:  InChI=1S/C30H56N2O8/c1-29(2)37-25-23(33-5)21(35-27(25)39-29)19-31-17-15-13-11-9-7-8-10-12-14-16-18-32-20-22-24(34-6)26-28(36-22)40-30(3,4)38-26/h21-28,31-32H,7-20H2,1-6H3/t21-,22+,23+,24-,25-,26+,27-,28+

Standard InChI Key:  FYHVXCHORCBXTP-KHFCRRTKSA-N

Associated Targets(non-human)

Setaria cervi (263 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Gamma-glutamyltranspeptidase (21 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Glutathione synthetase (20 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
gcs-1 Glutamate--cysteine ligase (130 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

Calculated Properties

Molecular Weight: 572.78Molecular Weight (Monoisotopic): 572.4037AlogP: 3.85#Rotatable Bonds: 19
Polar Surface Area: 97.90Molecular Species: BASEHBA: 10HBD: 2
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 10.22CX LogP: 4.70CX LogD: -0.18
Aromatic Rings: Heavy Atoms: 40QED Weighted: 0.22Np Likeness Score: 0.56

References

1. Gupta S, Arora K, Tiwari V, Katiyar D, Tripathi R, Srivastava AK, Walter RD.  (2004)  INHIBITORS OF FILARIAL GAMMA-GLUTAMYL CYCLE ENZYMES AS POSSIBLE MACROFILARICIDAL AGENTS,  13  (8): [10.1007/s00044-004-0112-9]

Source