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ID: ALA2016875
Max Phase: Preclinical
Molecular Formula: C32H34N12O5S
Molecular Weight: 698.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc([n+]3[O-])Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
Standard InChI: InChI=1S/C32H34N12O5S/c33-30(34)23-11-9-21(10-12-23)15-35-31(45)28-13-24-16-42(40-37-24)18-26-7-4-8-27(44(26)47)19-43-17-25(38-41-43)14-29(32(46)36-28)39-50(48,49)20-22-5-2-1-3-6-22/h1-12,16-17,28-29,39H,13-15,18-20H2,(H3,33,34)(H,35,45)(H,36,46)/t28-,29+/m0/s1
Standard InChI Key: JHMXQSCNNYBMEN-URLMMPGGSA-N
Associated Targets(Human)
Plasminogen 2339 Activities
Plasma kallikrein 2047 Activities
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Thrombin 11687 Activities
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Coagulation factor X 9693 Activities
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Vitamin K-dependent protein C 491 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: 698.77 | Molecular Weight (Monoisotopic): 698.2496 | AlogP: -0.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 242.60 | Molecular Species: BASE | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.77 | CX Basic pKa: 11.51 | CX LogP: -1.56 | CX LogD: -2.72 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.06 | Np Likeness Score: -0.56 |
References
| 1. Saupe SM, Steinmetzer T.. (2012) A new strategy for the development of highly potent and selective plasmin inhibitors., 55 (3): [PMID:22276953] [10.1021/jm2011996] |
Source
Source(1):