(S)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-17-((R)-1-azido-16-oxo-3,6,9,12,15-pentaoxaicosan-19-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yloxy)-3-(4-nitrobenzamido)-4-oxobutanoic acid

ID: ALA4779174

Chembl Id: CHEMBL4779174

PubChem CID: 162662731

Max Phase: Preclinical

Molecular Formula: C45H67N5O13

Molecular Weight: 886.05

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H](CCC(=O)OCCOCCOCCOCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C45H67N5O13/c1-30(4-13-41(53)62-27-26-61-25-24-60-23-22-59-21-20-58-19-18-47-49-46)36-11-12-37-35-10-7-32-28-34(14-16-44(32,2)38(35)15-17-45(36,37)3)63-43(55)39(29-40(51)52)48-42(54)31-5-8-33(9-6-31)50(56)57/h5-6,8-9,30,32,34-39H,4,7,10-29H2,1-3H3,(H,48,54)(H,51,52)/t30-,32-,34-,35+,36-,37+,38+,39+,44+,45-/m1/s1

Standard InChI Key:  AQXCEIDVOBVSFO-KRBZIYOXSA-N

Alternative Forms

  1. Parent:

    ALA4779174

    ---

Associated Targets(Human)

ST6GAL1 Tchem Beta-galactoside alpha-2,6-sialyltransferase 1 (179 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MDA-MB-231 (73002 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

St3gal3 CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
St3gal1 Sialyltransferase ST3Gal-I (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 886.05Molecular Weight (Monoisotopic): 885.4735AlogP: 7.07#Rotatable Bonds: 26
Polar Surface Area: 247.82Molecular Species: ACIDHBA: 13HBD: 2
#RO5 Violations: 3HBA (Lipinski): 18HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: -10.22CX Basic pKa: CX LogP: 6.17CX LogD: 2.69
Aromatic Rings: 1Heavy Atoms: 63QED Weighted: 0.02Np Likeness Score: 0.67

References

1. Fu CW,Tsai HE,Chen WS,Chang TT,Chen CL,Hsiao PW,Li WS.  (2021)  Sialyltransferase Inhibitors Suppress Breast Cancer Metastasis.,  64  (1.0): [PMID:33371679] [10.1021/acs.jmedchem.0c01477]

Source