[4-Amino-1-(2-amino-ethyl)-butyl]-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethyl]-methyl-sulfonium

ID: ALA3392186

Chembl Id: CHEMBL3392186

PubChem CID: 118725206

Max Phase: Preclinical

Molecular Formula: C17H32I3N7O3S

Molecular Weight: 412.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(CCN)CCCN.I.I.[I-]

Standard InChI:  InChI=1S/C17H30N7O3S.3HI/c1-28(10(4-6-19)3-2-5-18)7-11-13(25)14(26)17(27-11)24-9-23-12-15(20)21-8-22-16(12)24;;;/h8-11,13-14,17,25-26H,2-7,18-19H2,1H3,(H2,20,21,22);3*1H/q+1;;;/p-1/t10?,11-,13-,14-,17-,28?;;;/m1.../s1

Standard InChI Key:  KSIIPFKRZCIPIW-ZCTFDAHUSA-M

Associated Targets(Human)

SRM Tchem Spermidine synthase (15 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: 412.54Molecular Weight (Monoisotopic): 412.2125AlogP: -1.27#Rotatable Bonds: 9
Polar Surface Area: 171.35Molecular Species: BASEHBA: 10HBD: 5
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 8#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.44CX Basic pKa: 10.44CX LogP: -3.01CX LogD: -4.19
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.31Np Likeness Score: 0.97

References

1. Broom AD..  (1989)  Rational design of enzyme inhibitors: multisubstrate analogue inhibitors.,  32  (1): [PMID:2642553] [10.1021/jm00121a001]

Source