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ID: ALA3577447
Max Phase: Preclinical
Molecular Formula: C26H47ClN4O4
Molecular Weight: 478.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC12CCC(C(NC(=O)[C@@H](CC3CCCCC3)NC(=O)N[C@@H](CCCCN)C(=O)O)C1)C2(C)C.Cl
Standard InChI: InChI=1S/C26H46N4O4.ClH/c1-25(2)18-12-13-26(25,3)16-21(18)28-22(31)20(15-17-9-5-4-6-10-17)30-24(34)29-19(23(32)33)11-7-8-14-27;/h17-21H,4-16,27H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34);1H/t18?,19-,20+,21?,26?;/m0./s1
Standard InChI Key: ZZFWSQSQNZHVSP-TWPACSSBSA-N
Associated Targets(Human)
Cytochrome P450 1A1 1169 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 3A4 53859 Activities
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Liver microsome 8277 Activities
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Caco-2 12174 Activities
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HERG 29587 Activities
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Thrombin 11687 Activities
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Coagulation factor VII 948 Activities
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Coagulation factor X 9693 Activities
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Coagulation factor XI 1733 Activities
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Coagulation factor XII 1450 Activities
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Urokinase-type plasminogen activator 2016 Activities
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Complement C1s 188 Activities
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Tissue-type plasminogen activator 1057 Activities
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Tryptase 330 Activities
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Trypsin 2137 Activities
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Plasminogen 2339 Activities
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Plasma kallikrein 2047 Activities
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Associated Targets(non-human)
Liver microsome 4459 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: 478.68 | Molecular Weight (Monoisotopic): 478.3519 | AlogP: 3.54 | #Rotatable Bonds: 11 |
| Polar Surface Area: 133.55 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 10.21 | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: 0.65 |
References
| 1. Halland N, Brönstrup M, Czech J, Czechtizky W, Evers A, Follmann M, Kohlmann M, Schiell M, Kurz M, Schreuder HA, Kallus C.. (2015) Novel Small Molecule Inhibitors of Activated Thrombin Activatable Fibrinolysis Inhibitor (TAFIa) from Natural Product Anabaenopeptin., 58 (11): [PMID:25990761] [10.1021/jm501840b] |
Source
Source(1):