ID: ALA103682

Max Phase: Preclinical

Molecular Formula: C45H54N4O15

Molecular Weight: 890.94

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(CN=[N+]=[N-])=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI:  InChI=1S/C45H54N4O15/c1-23(50)60-34-31-27(21-47-49-46)28(61-39(56)33(53)32(25-15-11-9-12-16-25)48-40(57)64-41(3,4)5)20-45(58,42(31,6)7)37(62-38(55)26-17-13-10-14-18-26)35-43(8,36(34)54)29(52)19-30-44(35,22-59-30)63-24(2)51/h9-18,28-30,32-35,37,52-53,58H,19-22H2,1-8H3,(H,48,57)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1

Standard InChI Key:  XYIVHMOBMGBFMH-OAGWZNDDSA-N

Associated Targets(Human)

PC-6 212 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

PC-12 7051 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

P388 20296 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: 890.94Molecular Weight (Monoisotopic): 890.3586AlogP: 4.12#Rotatable Bonds: 11
Polar Surface Area: 279.28Molecular Species: ACIDHBA: 16HBD: 4
#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: -10.23CX Basic pKa: CX LogP: 2.90CX LogD: 2.78
Aromatic Rings: 2Heavy Atoms: 64QED Weighted: 0.06Np Likeness Score: 1.70

References

1. Uoto K, Mitsui I, Terasawa H, Soga T.  (1997)  First synthesis and cytotoxic activity of novel docetaxel analogs modified at the C18-position,  (23): [10.1016/S0960-894X(97)10128-7]

Source