ID: ALA2251589
Chembl Id: CHEMBL2251589
Cas Number: 113158-40-0
PubChem CID: 11949285
Product Number: F118813M
Max Phase: Preclinical
Molecular Formula: C16H12ClNO5
Molecular Weight: 333.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O
Standard InChI: InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1
Standard InChI Key: MPPOHAUSNPTFAJ-SECBINFHSA-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: 333.73 | Molecular Weight (Monoisotopic): 333.0404 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.79 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.30 | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 0.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.02 |
| 1. Chhokar RS, Singh S, Sharma RK.. (2008) Herbicides for control of isoproturon-resistant Littleseed Canarygrass (Phalaris minor) in wheat, 27 (3): [10.1016/j.cropro.2007.10.004] |
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