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ID: ALA383312
Max Phase: Preclinical
Molecular Formula: C8H17NO3
Molecular Weight: 175.23
Molecule Type: Small molecule
Associated Items:
ID: ALA383312
Max Phase: Preclinical
Molecular Formula: C8H17NO3
Molecular Weight: 175.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)N1
Standard InChI: InChI=1S/C8H17NO3/c1-2-5-3-7(11)8(12)6(4-10)9-5/h5-12H,2-4H2,1H3/t5-,6-,7-,8+/m1/s1
Standard InChI Key: QWEWPBRDYZVGBR-XUTVFYLZSA-N
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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 |
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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: 175.23 | Molecular Weight (Monoisotopic): 175.1208 | AlogP: -1.16 | #Rotatable Bonds: 2 |
Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.43 | CX Basic pKa: 8.88 | CX LogP: -1.26 | CX LogD: -2.74 |
Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.43 | Np Likeness Score: 2.73 |
1. Pearson MS, Saad RO, Dintinger T, Amri H, Mathé-Allainmat M, Lebreton J.. (2006) Flexible synthesis and biological evaluation of novel 5-deoxyadenophorine analogues., 16 (12): [PMID:16603357] [10.1016/j.bmcl.2006.03.035] |
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