N,N'-(1,4-Phenylenebismethylene)bis{(2'S)-2'-amino-4'-[5''-deoxy-5''-(dimethylamino)-adenosyl]butanamide}iodide tetratrifluoroacetic acid salt

ID: ALA1939715

Chembl Id: CHEMBL1939715

PubChem CID: 57390214

Max Phase: Preclinical

Molecular Formula: C42H61F3I2N16O10

Molecular Weight: 893.02

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[N+](C)(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-]

Standard InChI:  InChI=1S/C40H58N16O8.C2HF3O2.2HI/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)11-9-23(41)37(61)45-13-21-5-7-22(8-6-21)14-46-38(62)24(42)10-12-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54;3-2(4,5)1(6)7;;/h5-8,17-20,23-26,29-32,39-40,57-60H,9-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62);(H,6,7);2*1H/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+;;;/m0.../s1

Standard InChI Key:  RXOYCKDWQSTVOC-GYKUFOSKSA-N

Associated Targets(non-human)

metJ Met repressor (40 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: 893.02Molecular Weight (Monoisotopic): 892.4769AlogP: -3.41#Rotatable Bonds: 18
Polar Surface Area: 348.86Molecular Species: BASEHBA: 20HBD: 10
#RO5 Violations: 3HBA (Lipinski): 24HBD (Lipinski): 14#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.11CX Basic pKa: 8.55CX LogP: -12.87CX LogD: -14.68
Aromatic Rings: 5Heavy Atoms: 64QED Weighted: 0.04Np Likeness Score: 0.21

References

1. Joce C, White R, Stockley PG, Warriner S, Turnbull WB, Nelson A..  (2012)  Design, synthesis and in vitro evaluation of novel bivalent S-adenosylmethionine analogues.,  22  (1): [PMID:22137339] [10.1016/j.bmcl.2011.11.017]

Source