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(S)-2-{(S)-2-[2-(3-Acetylamino-2-benzyloxy-5-hydroxy-6-hydroxymethyl-tetrahydro-pyran-4-yloxy)-propionylamino]-propionylamino}-pentanedioic acid 1-amide 5-{[2-(12-oxo-10,12-dihydro-isoindolo[1,2-b]quinazolin-8-ylcarbamoyl)-ethyl]-amide}

main product photo

ID: ALA368374

PubChem CID: 44385620

Max Phase: Preclinical

Molecular Formula: C44H52N8O12

Molecular Weight: 884.94

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES:  CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1OC(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)NCCC(=O)Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2)C(N)=O

Standard InChI:  InChI=1S/C44H52N8O12/c1-23(47-42(60)24(2)63-38-36(48-25(3)54)44(64-33(21-53)37(38)57)62-22-26-9-5-4-6-10-26)41(59)51-32(39(45)58)15-16-34(55)46-18-17-35(56)49-28-13-14-31-27(19-28)20-52-40(50-31)29-11-7-8-12-30(29)43(52)61/h4-14,19,23-24,32-33,36-38,44,53,57H,15-18,20-22H2,1-3H3,(H2,45,58)(H,46,55)(H,47,60)(H,48,54)(H,49,56)(H,51,59)/t23-,24?,32-,33?,36?,37?,38?,44?/m0/s1

Standard InChI Key:  QRJWZXGHKGCQFB-WCRBCGGISA-N

Molfile:  

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M  END

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

Biocomponents

Calculated Properties

Molecular Weight: 884.94Molecular Weight (Monoisotopic): 884.3705AlogP: 0.01#Rotatable Bonds: 19
Polar Surface Area: 289.41Molecular Species: NEUTRALHBA: 13HBD: 8
#RO5 Violations: 3HBA (Lipinski): 20HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.64CX Basic pKa: 4.02CX LogP: -1.07CX LogD: -1.07
Aromatic Rings: 3Heavy Atoms: 64QED Weighted: 0.08Np Likeness Score: 0.04

References

1. Dzierzbicka K, Trzonkowski P, Sewerynek P, Myśliwski A..  (2003)  Synthesis and cytotoxic activity of conjugates of muramyl and normuramyl dipeptides with batracylin derivatives.,  46  (6): [PMID:12620074] [10.1021/jm021067v]

Source

Source(1):

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