ID: ALA458302
Chembl Id: CHEMBL458302
Cas Number: 156410-09-2
PubChem CID: 44588235
Max Phase: Preclinical
Molecular Formula: C16H25N7O8
Molecular Weight: 443.42
Molecule Type: Small molecule
Associated Items:
Synonyms: Ningnamycin | Ningnanmycin | ningnanmycin|Ningnamycin|156410-09-2|beta-D-Glucopyranuronamide, 1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,4-dideoxy-4-[(N-methylglycyl-L-seryl)amino]-|CHEMBL458302|SCHEMBL17193751|DTXSID601020469|.beta.-D-Glucopyranuronamide, 1-(4-amino-2-oxo-1(2H)-pyrimidinyl)-1,4-dideoxy-4-[(N-methylglycyl-L-seryl)amino]-
Canonical SMILES: CNCC(=O)N[C@@H](CO)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1C(N)=O
Standard InChI: InChI=1S/C16H25N7O8/c1-19-4-8(25)20-6(5-24)14(29)22-9-10(26)11(27)15(31-12(9)13(18)28)23-3-2-7(17)21-16(23)30/h2-3,6,9-12,15,19,24,26-27H,4-5H2,1H3,(H2,18,28)(H,20,25)(H,22,29)(H2,17,21,30)/t6-,9-,10-,11+,12-,15+/m0/s1
Standard InChI Key: AMNAZJFEONUVTD-KEWDHRJRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 443.42 | Molecular Weight (Monoisotopic): 443.1765 | AlogP: -5.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 244.15 | Molecular Species: BASE | HBA: 12 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 8.50 | CX LogP: -6.28 | CX LogD: -7.41 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: 0.80 |
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