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ID: ALA443830
Max Phase: Preclinical
Molecular Formula: C17H10BrClO4
Molecular Weight: 393.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1cccc(Br)c1)c1cc2cc(CCl)ccc2oc1=O
Standard InChI: InChI=1S/C17H10BrClO4/c18-12-2-1-3-13(8-12)22-16(20)14-7-11-6-10(9-19)4-5-15(11)23-17(14)21/h1-8H,9H2
Standard InChI Key: OGRNLFBHSHNZEJ-UHFFFAOYSA-N
Associated Targets(Human)
Thrombin 11687 Activities
Coagulation factor X 9693 Activities
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Thrombin and coagulation factor X 145 Activities
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Kallikrein 7 657 Activities
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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: 393.62 | Molecular Weight (Monoisotopic): 391.9451 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 56.51 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.76 | CX LogD: 4.76 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.28 | Np Likeness Score: -0.78 |
References
| 1. Frédérick R, Robert S, Charlier C, de Ruyck J, Wouters J, Pirotte B, Masereel B, Pochet L.. (2005) 3,6-disubstituted coumarins as mechanism-based inhibitors of thrombin and factor Xa., 48 (24): [PMID:16302799] [10.1021/jm050448g] |
| 2. Hanke S, Tindall CA, Pippel J, Ulbricht D, Pirotte B, Reboud-Ravaux M, Heiker JT, Sträter N.. (2020) Structural Studies on the Inhibitory Binding Mode of Aromatic Coumarinic Esters to Human Kallikrein-Related Peptidase 7., 63 (11): [PMID:32374603] [10.1021/acs.jmedchem.9b01806] |
Source
Source(1):