NH2-GNWWWW

ID: ALA3596256

PubChem CID: 101225387

Max Phase: Preclinical

Molecular Formula: C50H51N11O8

Molecular Weight: 934.03

Molecule Type: Protein

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C50H51N11O8/c51-22-45(63)57-42(21-44(52)62)49(67)60-40(18-28-24-54-36-14-6-2-10-32(28)36)47(65)58-39(17-27-23-53-35-13-5-1-9-31(27)35)46(64)59-41(19-29-25-55-37-15-7-3-11-33(29)37)48(66)61-43(50(68)69)20-30-26-56-38-16-8-4-12-34(30)38/h1-16,23-26,39-43,53-56H,17-22,51H2,(H2,52,62)(H,57,63)(H,58,65)(H,59,64)(H,60,67)(H,61,66)(H,68,69)/t39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  HWAGPPNCQOIQQB-ZSDKEGLESA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

ST3GAL1 Tchem CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: 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: 934.03Molecular Weight (Monoisotopic): 933.3922AlogP: 2.23#Rotatable Bonds: 21
Polar Surface Area: 315.07Molecular Species: ACIDHBA: 8HBD: 12
#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 14#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.96CX Basic pKa: 7.84CX LogP: -0.52CX LogD: -0.64
Aromatic Rings: 8Heavy Atoms: 69QED Weighted: 0.05Np Likeness Score: 0.01

References

1. Tedaldi L, Wagner GK.  (2014)  Beyond substrate analogues: new inhibitor chemotypes for glycosyltransferases,  (8): [10.1039/C4MD00086B]

Source