ID: ALA363430

Max Phase: Preclinical

Molecular Formula: C24H34Cl3N7O3

Molecular Weight: 503.03

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cl.N#CN/C(=N\CCCCCCOc1ccc(Cl)cc1)Nc1cc[n+](COC(=O)NCCCN)cc1.[Cl-]

Standard InChI:  InChI=1S/C24H32ClN7O3.2ClH/c25-20-6-8-22(9-7-20)34-17-4-2-1-3-13-28-23(30-18-27)31-21-10-15-32(16-11-21)19-35-24(33)29-14-5-12-26;;/h6-11,15-16H,1-5,12-14,17,19,26H2,(H2,28,29,30,33);2*1H

Standard InChI Key:  VIGGHMSBQOLPMS-UHFFFAOYSA-N

Associated Targets(Human)

NSCLC 640 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

Properties

Molecular Weight: 503.03Molecular Weight (Monoisotopic): 502.2328AlogP: 3.14#Rotatable Bonds: 14
Polar Surface Area: 137.67Molecular Species: BASEHBA: 6HBD: 4
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.89CX Basic pKa: 9.77CX LogP: -1.00CX LogD: -3.29
Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.08Np Likeness Score: -0.62

References

1. Binderup E, Björkling F, Hjarnaa PV, Latini S, Baltzer B, Carlsen M, Binderup L..  (2005)  EB1627: a soluble prodrug of the potent anticancer cyanoguanidine CHS828.,  15  (10): [PMID:15863303] [10.1016/j.bmcl.2005.03.064]

Source