| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA157279
Max Phase: Preclinical
Molecular Formula: C15H18O6
Molecular Weight: 294.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@]1(OCc2ccc(CO)cc2)C=C[C@@H](O)[C@H](O)C1
Standard InChI: InChI=1S/C15H18O6/c16-8-10-1-3-11(4-2-10)9-21-15(14(19)20)6-5-12(17)13(18)7-15/h1-6,12-13,16-18H,7-9H2,(H,19,20)/t12-,13-,15+/m1/s1
Standard InChI Key: JCEAOAIRAVBCET-NFAWXSAZSA-N
Associated Targets(non-human)
aroQ 3-dehydroquinate dehydratase (29 Activities)
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: 294.30 | Molecular Weight (Monoisotopic): 294.1103 | AlogP: 0.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.22 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: | CX LogP: 0.00 | CX LogD: -3.35 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 1.38 |
References
| 1. González-Bello C, Lence E, Toscano MD, Castedo L, Coggins JR, Abell C.. (2003) Parallel solid-phase synthesis and evaluation of inhibitors of Streptomyces coelicolor type II dehydroquinase., 46 (26): [PMID:14667226] [10.1021/jm030987q] |
Source
Source(1):