| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA542712
Max Phase: Preclinical
Molecular Formula: C17H17ClN8
Molecular Weight: 332.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)c1ccc2[nH]c(Cc3nc4cc(C(=N)N)ccc4[nH]3)nc2c1
Standard InChI: InChI=1S/C17H16N8.ClH/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15;/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25);1H
Standard InChI Key: DAYQQTRNIVUDTR-UHFFFAOYSA-N
Associated Targets(Human)
Tryptase beta-1 295 Activities
Trypsin I 2306 Activities
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Thrombin & trypsin 271 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: 332.37 | Molecular Weight (Monoisotopic): 332.1498 | AlogP: 1.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 157.10 | Molecular Species: BASE | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.94 | CX Basic pKa: 11.30 | CX LogP: -0.22 | CX LogD: -4.06 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.25 | Np Likeness Score: -0.63 |
References
| 1. Costanzo MJ, Yabut SC, Almond HR, Andrade-Gordon P, Corcoran TW, De Garavilla L, Kauffman JA, Abraham WM, Recacha R, Chattopadhyay D, Maryanoff BE.. (2003) Potent, small-molecule inhibitors of human mast cell tryptase. Antiasthmatic action of a dipeptide-based transition-state analogue containing a benzothiazole ketone., 46 (18): [PMID:12930148] [10.1021/jm030050p] |
Source
Source(1):