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ID: ALA361520
Max Phase: Preclinical
Molecular Formula: C28H24F3N5O3S
Molecular Weight: 453.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H23N5OS.C2HF3O2/c1-2-19(21-14-33-24-12-7-16(25(27)28)13-20(21)24)26(32)30-17-8-10-18(11-9-17)31-15-29-22-5-3-4-6-23(22)31;3-2(4,5)1(6)7/h3-15,19H,2H2,1H3,(H3,27,28)(H,30,32);(H,6,7)
Standard InChI Key: HQGSRKIMHHXDKI-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor IX and X 91 Activities
Trypsin 2137 Activities
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Thrombin 11687 Activities
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Coagulation factor IX 922 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: 453.57 | Molecular Weight (Monoisotopic): 453.1623 | AlogP: 5.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.79 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.21 | CX LogP: 5.00 | CX LogD: 2.60 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.23 | Np Likeness Score: -1.46 |
References
| 1. Qiao JX, Cheng X, Modi DP, Rossi KA, Luettgen JM, Knabb RM, Jadhav PK, Wexler RR.. (2005) 5-Amidinobenzo[b]thiophenes as dual inhibitors of factors IXa and Xa., 15 (1): [PMID:15582405] [10.1016/j.bmcl.2004.10.045] |
Source
Source(1):