ID: ALA3342268
Chembl Id: CHEMBL3342268
PubChem CID: 118716380
Max Phase: Preclinical
Molecular Formula: C13H16O6P2
Molecular Weight: 330.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=P(O)(O)CCC(c1cccc2ccccc12)P(=O)(O)O
Standard InChI: InChI=1S/C13H16O6P2/c14-20(15,16)9-8-13(21(17,18)19)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13H,8-9H2,(H2,14,15,16)(H2,17,18,19)
Standard InChI Key: QOWPWKHZCBRXEB-UHFFFAOYSA-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: 330.21 | Molecular Weight (Monoisotopic): 330.0422 | AlogP: 2.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 2 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.44 | CX Basic pKa: | CX LogP: 0.35 | CX LogD: -4.38 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -0.01 |
| 1. Konzuch S, Umeda T, Held J, Hähn S, Brücher K, Lienau C, Behrendt CT, Gräwert T, Bacher A, Illarionov B, Fischer M, Mordmüller B, Tanaka N, Kurz T.. (2014) Binding modes of reverse fosmidomycin analogs toward the antimalarial target IspC., 57 (21): [PMID:25254502] [10.1021/jm500850y] |
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