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ID: ALA3134463
Max Phase: Preclinical
Molecular Formula: C23H26ClN3O5S
Molecular Weight: 492.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1CCCCN1c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
Standard InChI: InChI=1S/C23H26ClN3O5S/c1-2-31-22(29)18-5-3-4-12-26(18)15-6-8-16(9-7-15)27-14-17(32-23(27)30)13-25-21(28)19-10-11-20(24)33-19/h6-11,17-18H,2-5,12-14H2,1H3,(H,25,28)/t17-,18?/m0/s1
Standard InChI Key: NMCRRSVXBVKKFL-ZENAZSQFSA-N
Associated Targets(Human)
Plasma 7708 Activities
Trypsin 2137 Activities
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Thrombin 11687 Activities
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Coagulation factor X 9693 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: 492.00 | Molecular Weight (Monoisotopic): 491.1282 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.18 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -1.39 |
References
| 1. Trstenjak U, Ilas J, Kikelj D. (2014) Transformation of a selective factor Xa inhibitor rivaroxaban into a dual factor Xa/thrombin inhibitor by modification of the morpholin-3-one moiety, 5 (2): [10.1039/C3MD00250K] |
Source
Source(1):