ID: ALA337005
Chembl Id: CHEMBL337005
PubChem CID: 10665512
Max Phase: Preclinical
Molecular Formula: C16H9Cl2NO4
Molecular Weight: 350.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Oc1cccc(Cl)n1)c1cc2cc(CCl)ccc2oc1=O
Standard InChI: InChI=1S/C16H9Cl2NO4/c17-8-9-4-5-12-10(6-9)7-11(15(20)22-12)16(21)23-14-3-1-2-13(18)19-14/h1-7H,8H2
Standard InChI Key: OMYRMHAKNNIGHA-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: 350.16 | Molecular Weight (Monoisotopic): 348.9909 | AlogP: 3.80 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.26 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: -0.73 |
| 1. Doucet C, Pochet L, Thierry N, Pirotte B, Delarge J, Reboud-Ravaux M.. (1999) 6-Substituted 2-oxo-2H-1-benzopyran-3-carboxylic acid as a core structure for specific inhibitors of human leukocyte elastase., 42 (20): [PMID:10514286] [10.1021/jm990070k] |
| 2. Frédérick R, Charlier C, Robert S, Wouters J, Masereel B, Pochet L.. (2006) Investigation of mechanism-based thrombin inhibitors: Implications of a highly conserved water molecule for the binding of coumarins within the S pocket., 16 (7): [PMID:16413781] [10.1016/j.bmcl.2005.12.070] |
| 3. Costa M, Dias TA, Brito A, Proença F.. (2016) Biological importance of structurally diversified chromenes., 123 [PMID:27494166] [10.1016/j.ejmech.2016.07.057] |
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