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NH2-GNWWWW ID: ALA3596256
PubChem CID: 101225387
Max Phase: Preclinical
Molecular Formula: C50H51N11O8
Molecular Weight: 934.03
Molecule Type: Protein
Associated Items:
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:
RDKit 2D
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12.0965 1.7456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1954 2.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.4344 -12.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6095 -12.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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66 68 1 0
68 69 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 934.03Molecular Weight (Monoisotopic): 933.3922AlogP: 2.23#Rotatable Bonds: 21Polar Surface Area: 315.07Molecular Species: ACIDHBA: 8HBD: 12#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 14#RO5 Violations (Lipinski): 3CX Acidic pKa: 3.96CX Basic pKa: 7.84CX LogP: -0.52CX LogD: -0.64Aromatic 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, 5 (8): [10.1039/C4MD00086B ]