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ID: ALA3828410
Max Phase: Preclinical
Molecular Formula: C16H16N6O2
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(NC(=O)C(=O)Nc2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C16H16N6O2/c17-13(18)9-1-5-11(6-2-9)21-15(23)16(24)22-12-7-3-10(4-8-12)14(19)20/h1-8H,(H3,17,18)(H3,19,20)(H,21,23)(H,22,24)
Standard InChI Key: DOQCDEYHJCYWQO-UHFFFAOYSA-N
Associated Targets(Human)
Trypsin 2137 Activities
Thrombin 11687 Activities
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Matriptase 677 Activities
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Transmembrane protease serine 6 209 Activities
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Associated Targets(non-human)
Coagulation factor X 201 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: 324.34 | Molecular Weight (Monoisotopic): 324.1335 | AlogP: 0.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 157.94 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 11.98 | CX LogP: -0.39 | CX LogD: -4.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: -0.62 |
References
| 1. Beckmann AM, Gilberg E, Gattner S, Huang TL, Vanden Eynde JJ, Mayence A, Bajorath J, Stirnberg M, Gütschow M.. (2016) Evaluation of bisbenzamidines as inhibitors for matriptase-2., 26 (15): [PMID:27287367] [10.1016/j.bmcl.2016.05.071] |
Source
Source(1):