ID: ALA3828332
Chembl Id: CHEMBL3828332
PubChem CID: 3011819
Max Phase: Preclinical
Molecular Formula: C12H16ClN5O
Molecular Weight: 281.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc(Cl)c2ncn(C[C@H]3CC[C@@H](CO)C3)c2n1
Standard InChI: InChI=1S/C12H16ClN5O/c13-10-9-11(17-12(14)16-10)18(6-15-9)4-7-1-2-8(3-7)5-19/h6-8,19H,1-5H2,(H2,14,16,17)/t7-,8+/m0/s1
Standard InChI Key: SSTBYTZHUFTVOM-JGVFFNPUSA-N
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| Natural Product: No | 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 281.75 | Molecular Weight (Monoisotopic): 281.1043 | AlogP: 1.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.10 | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.83 | Np Likeness Score: -0.23 |
| 1. Wróblewski AE, Głowacka IE, Piotrowska DG.. (2016) 1'-Homonucleosides and their structural analogues: A review., 118 [PMID:27128178] [10.1016/j.ejmech.2016.04.034] |
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