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ID: ALA3343299
Max Phase: Preclinical
Molecular Formula: C23H26ClN3O3S
Molecular Weight: 460.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N1CCC(C(=O)Nc2ccccc2OCc2cc(-c3ccc(Cl)s3)on2)CC1
Standard InChI: InChI=1S/C23H26ClN3O3S/c1-15(2)27-11-9-16(10-12-27)23(28)25-18-5-3-4-6-19(18)29-14-17-13-20(30-26-17)21-7-8-22(24)31-21/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,28)
Standard InChI Key: HZIGMEIOTOUNJJ-UHFFFAOYSA-N
Associated Targets(Human)
Plasma 7708 Activities
Coagulation factor X 9693 Activities
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Associated Targets(non-human)
Thrombin 1630 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: 460.00 | Molecular Weight (Monoisotopic): 459.1383 | AlogP: 5.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.60 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.36 | CX Basic pKa: 9.43 | CX LogP: 4.60 | CX LogD: 2.58 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -2.40 |
References
| 1. Belviso BD, Caliandro R, de Candia M, Zaetta G, Lopopolo G, Incampo F, Colucci M, Altomare CD.. (2014) How a β-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties., 57 (20): [PMID:25268757] [10.1021/jm5010754] |
Source
Source(1):