| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA217918
Max Phase: Preclinical
Molecular Formula: C17H12ClNO3
Molecular Weight: 313.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc(-c3ccc(Cl)cc3)c(O)c(C(=O)O)c2c1
Standard InChI: InChI=1S/C17H12ClNO3/c1-9-2-7-13-12(8-9)14(17(21)22)16(20)15(19-13)10-3-5-11(18)6-4-10/h2-8,20H,1H3,(H,21,22)
Standard InChI Key: QHMJCDFQOVJTNL-UHFFFAOYSA-N
Associated Targets(Human)
P-selectin glycoprotein ligand 1 134 Activities
Dihydroorotate dehydrogenase 2737 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 313.74 | Molecular Weight (Monoisotopic): 313.0506 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.42 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 1.81 | CX LogP: 5.05 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -0.54 |
References
| 1. Kaila N, Janz K, DeBernardo S, Bedard PW, Camphausen RT, Tam S, Tsao DH, Keith JC, Nickerson-Nutter C, Shilling A, Young-Sciame R, Wang Q.. (2007) Synthesis and biological evaluation of quinoline salicylic acids as P-selectin antagonists., 50 (1): [PMID:17201408] [10.1021/jm0602256] |
Source
Source(1):