N-(propylaminosulfonyl)-4-podophyllotoxin carbamate

ID: ALA4094050

PubChem CID: 137655184

Max Phase: Preclinical

Molecular Formula: C26H30N2O11S

Molecular Weight: 578.60

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCNS(=O)(=O)NC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

Standard InChI:  InChI=1S/C26H30N2O11S/c1-5-6-27-40(31,32)28-26(30)39-23-15-10-18-17(37-12-38-18)9-14(15)21(22-16(23)11-36-25(22)29)13-7-19(33-2)24(35-4)20(8-13)34-3/h7-10,16,21-23,27H,5-6,11-12H2,1-4H3,(H,28,30)/t16-,21+,22-,23-/m0/s1

Standard InChI Key:  YBFCEVSIUJAMTP-YYLLSARXSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4094050

    ---

Associated Targets(Human)

HCT-8 (3484 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
A549 (127892 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HepG2 (196354 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
WI-38 (2654 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: 578.60Molecular Weight (Monoisotopic): 578.1570AlogP: 2.39#Rotatable Bonds: 9
Polar Surface Area: 156.95Molecular Species: ACIDHBA: 11HBD: 2
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 2.84CX Basic pKa: CX LogP: 1.86CX LogD: 0.92
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.42Np Likeness Score: 0.78

References

1. Xu XH, Guan XW, Feng SL, Ma YZ, Chen SW, Hui L..  (2017)  One-pot synthesis and biological evaluation of N-(aminosulfonyl)-4-podophyllotoxin carbamates as potential anticancer agents.,  27  (13): [PMID:28512026] [10.1016/j.bmcl.2017.04.082]

Source