| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA490034
Max Phase: Preclinical
Molecular Formula: C11H13N3O2
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO
Standard InChI: InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1
Standard InChI Key: LBMAEBPZXXNKMZ-VIFPVBQESA-N
Associated Targets(Human)
SLC7A5 Tchem L-type amino acid transporter 1 (388 Activities)
Associated Targets(non-human)
lpxC UDP-3-O-acyl-GlcNAc deacetylase (448 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ispF 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (31 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ispF 2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase (31 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 |
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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: 219.24 | Molecular Weight (Monoisotopic): 219.1008 | AlogP: 0.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.14 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.79 | CX Basic pKa: 7.53 | CX LogP: 0.13 | CX LogD: -0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.45 | Np Likeness Score: 0.09 |
References
| 1. Ramsden NL, Buetow L, Dawson A, Kemp LA, Ulaganathan V, Brenk R, Klebe G, Hunter WN.. (2009) A structure-based approach to ligand discovery for 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase: a target for antimicrobial therapy., 52 (8): [PMID:19320487] [10.1021/jm801475n] |
| 2. Zur AA,Chien HC,Augustyn E,Flint A,Heeren N,Finke K,Hernandez C,Hansen L,Miller S,Lin L,Giacomini KM,Colas C,Schlessinger A,Thomas AA. (2016) LAT1 activity of carboxylic acid bioisosteres: Evaluation of hydroxamic acids as substrates., 26 (20.0): [PMID:27624080] [10.1016/j.bmcl.2016.09.001] |
| 3. Blain JM, Grote DL, Watkins SM, Goshu GM, Muller C, Gorman JL, Ranieri G, Walter RL, Hofstetter H, Horn JR, Hagen TJ.. (2021) Structural and biophysical characterization of the Burkholderia pseudomallei IspF inhibitor L-tryptophan hydroxamate., 48 [PMID:34298132] [10.1016/j.bmcl.2021.128273] |
Source
Source(1):