ID: ALA415930
Chembl Id: CHEMBL415930
PubChem CID: 14134397
Max Phase: Preclinical
Molecular Formula: C10H13N5O
Molecular Weight: 219.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=C/Cn1cnc2c(N)ncnc21)CO
Standard InChI: InChI=1S/C10H13N5O/c1-7(4-16)2-3-15-6-14-8-9(11)12-5-13-10(8)15/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13)/b7-2-
Standard InChI Key: YIWWRMQTCCDFRT-UQCOIBPSSA-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: 219.25 | Molecular Weight (Monoisotopic): 219.1120 | AlogP: 0.35 | #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: 4.14 | CX LogP: -0.23 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: 0.71 |
| 1. Borcherding DR, Narayanan S, Hasobe M, McKee JG, Keller BT, Borchardt RT.. (1988) Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 11. Molecular dissections of neplanocin A as potential inhibitors of S-adenosylhomocysteine hydrolase., 31 (9): [PMID:3411600] [10.1021/jm00117a011] |
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