ID: ALA495396
Chembl Id: CHEMBL495396
PubChem CID: 24813269
Max Phase: Preclinical
Molecular Formula: C13H19N3O3
Molecular Weight: 265.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1ccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1
Standard InChI: InChI=1S/C13H19N3O3/c14-13(15)9-3-1-8(2-4-9)5-16-6-11(18)12(19)10(16)7-17/h1-4,10-12,17-19H,5-7H2,(H3,14,15)/t10-,11+,12-/m1/s1
Standard InChI Key: URZMQRPARYJONA-GRYCIOLGSA-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: 265.31 | Molecular Weight (Monoisotopic): 265.1426 | AlogP: -1.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 113.80 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.32 | CX Basic pKa: 11.48 | CX LogP: -1.23 | CX LogD: -4.22 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: 0.71 |
| 1. Goeminne A, McNaughton M, Bal G, Surpateanu G, Van Der Veken P, De Prol S, Versées W, Steyaert J, Haemers A, Augustyns K.. (2008) Synthesis and biochemical evaluation of guanidino-alkyl-ribitol derivatives as nucleoside hydrolase inhibitors., 43 (2): [PMID:17582660] [10.1016/j.ejmech.2007.03.027] |
| 2. Berg M, Kohl L, Van der Veken P, Joossens J, Al-Salabi MI, Castagna V, Giannese F, Cos P, Versées W, Steyaert J, Grellier P, Haemers A, Degano M, Maes L, de Koning HP, Augustyns K.. (2010) Evaluation of nucleoside hydrolase inhibitors for treatment of African trypanosomiasis., 54 (5): [PMID:20194690] [10.1128/aac.01787-09] |
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