ID: ALA523396

Max Phase: Preclinical

Molecular Formula: C25H26N2O6S

Molecular Weight: 482.56

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(C(=O)c2c(N)sc3c2CCN(C(=O)OCc2ccccc2)C3)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H26N2O6S/c1-30-18-11-16(12-19(31-2)23(18)32-3)22(28)21-17-9-10-27(13-20(17)34-24(21)26)25(29)33-14-15-7-5-4-6-8-15/h4-8,11-12H,9-10,13-14,26H2,1-3H3

Standard InChI Key:  MWLYDGLECFVMIT-UHFFFAOYSA-N

Associated Targets(Human)

CCRF-CEM 65223 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

FM3A 1296 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

L1210 27553 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: 482.56Molecular Weight (Monoisotopic): 482.1512AlogP: 4.28#Rotatable Bonds: 7
Polar Surface Area: 100.32Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.41CX LogD: 4.41
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.50Np Likeness Score: -0.76

References

1. Romagnoli R, Baraldi PG, Carrion MD, Cruz-Lopez O, Cara CL, Tolomeo M, Grimaudo S, Di Cristina A, Pipitone MR, Balzarini J, Kandil S, Brancale A, Sarkar T, Hamel E..  (2008)  Synthesis and biological evaluation of 2-amino-3-(3',4',5'-trimethoxybenzoyl)-6-substituted-4,5,6,7-tetrahydrothieno[2,3-c]pyridine derivatives as antimitotic agents and inhibitors of tubulin polymerization.,  18  (18): [PMID:18725179] [10.1016/j.bmcl.2008.08.006]

Source