| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1823400
Max Phase: Preclinical
Molecular Formula: C7H10NO5P
Molecular Weight: 219.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cccc(CCP(=O)(O)O)n1O
Standard InChI: InChI=1S/C7H10NO5P/c9-7-3-1-2-6(8(7)10)4-5-14(11,12)13/h1-3,10H,4-5H2,(H2,11,12,13)
Standard InChI Key: TYPROGFLNPACFA-UHFFFAOYSA-N
Associated Targets(non-human)
1-deoxy-D-xylulose 5-phosphate reductoisomerase 191 Activities
Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 219.13 | Molecular Weight (Monoisotopic): 219.0297 | AlogP: -0.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.76 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.80 | CX Basic pKa: | CX LogP: -1.40 | CX LogD: -4.36 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.48 | Np Likeness Score: -0.12 |
References
| 1. Andaloussi M, Lindh M, Björkelid C, Suresh S, Wieckowska A, Iyer H, Karlén A, Larhed M.. (2011) Substitution of the phosphonic acid and hydroxamic acid functionalities of the DXR inhibitor FR900098: an attempt to improve the activity against Mycobacterium tuberculosis., 21 (18): [PMID:21824775] [10.1016/j.bmcl.2011.07.005] |
Source
Source(1):