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ID: ALA254339
Max Phase: Preclinical
Molecular Formula: C22H34N4O5
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCCCOc1cccc(-c2cnn[nH]2)c1
Standard InChI: InChI=1S/C22H34N4O5/c27-15-19-21(29)22(30)20(28)14-26(19)10-5-3-1-2-4-6-11-31-17-9-7-8-16(12-17)18-13-23-25-24-18/h7-9,12-13,19-22,27-30H,1-6,10-11,14-15H2,(H,23,24,25)/t19-,20+,21-,22-/m1/s1
Standard InChI Key: MVQWHGULSMYMBF-CIAFKFPVSA-N
Associated Targets(Human)
MS-1 160 Activities
HUVEC 11049 Activities
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Associated Targets(non-human)
Alpha-glucosidase 39 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 434.54 | Molecular Weight (Monoisotopic): 434.2529 | AlogP: 0.95 | #Rotatable Bonds: 12 |
| Polar Surface Area: 134.96 | Molecular Species: BASE | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: 8.64 | CX LogP: 0.30 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: 0.03 |
References
| 1. Zhou Y, Zhao Y, O' Boyle KM, Murphy PV.. (2008) Hybrid angiogenesis inhibitors: synthesis and biological evaluation of bifunctional compounds based on 1-deoxynojirimycin and aryl-1,2,3-triazoles., 18 (3): [PMID:18166456] [10.1016/j.bmcl.2007.12.034] |
| 2. Zhao Y, Zhou Y, O'Boyle KM, Murphy PV.. (2008) Hybrids of 1-deoxynojirimycin and aryl-1,2,3-triazoles and biological studies related to angiogenesis., 16 (12): [PMID:18504133] [10.1016/j.bmc.2008.05.012] |
Source
Source(1):