ID: ALA1161784
Chembl Id: CHEMBL1161784
Cas Number: 146086-80-8
PubChem CID: 126892
Max Phase: Preclinical
Molecular Formula: C4H10NO5P
Molecular Weight: 183.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCCP(=O)(O)O)NO
Standard InChI: InChI=1S/C4H10NO5P/c6-4(5-7)2-1-3-11(8,9)10/h7H,1-3H2,(H,5,6)(H2,8,9,10)
Standard InChI Key: AKXSFRVADDCWTF-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: 183.10 | Molecular Weight (Monoisotopic): 183.0297 | AlogP: -0.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.86 | Molecular Species: ACID | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.81 | CX Basic pKa: | CX LogP: -2.11 | CX LogD: -4.48 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.27 | Np Likeness Score: 0.24 |
| 1. Silber K, Heidler P, Kurz T, Klebe G.. (2005) AFMoC enhances predictivity of 3D QSAR: a case study with DOXP-reductoisomerase., 48 (10): [PMID:15887963] [10.1021/jm0491501] |
| 2. Ponaire S, Zinglé C, Tritsch D, Grosdemange-Billiard C, Rohmer M.. (2012) Growth inhibition of Mycobacterium smegmatis by prodrugs of deoxyxylulose phosphate reducto-isomerase inhibitors, promising anti-mycobacterial agents., 51 [PMID:22405649] [10.1016/j.ejmech.2012.02.031] |
| 3. Munier M, Tritsch D, Krebs F, Esque J, Hemmerlin A, Rohmer M, Stote RH, Grosdemange-Billiard C.. (2017) Synthesis and biological evaluation of phosphate isosters of fosmidomycin and analogs as inhibitors of Escherichia coli and Mycobacterium smegmatis 1-deoxyxylulose 5-phosphate reductoisomerases., 25 (2): [PMID:27955925] [10.1016/j.bmc.2016.11.040] |
| 4. Kesharwani S, Sundriyal S.. (2021) Non-hydroxamate inhibitors of 1-deoxy-d-xylulose 5-phosphate reductoisomerase (DXR): A critical review and future perspective., 213 [PMID:33303239] [10.1016/j.ejmech.2020.113055] |
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