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ID: ALA302045
Max Phase: Preclinical
Molecular Formula: C14H15N5O3S
Molecular Weight: 333.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1
Standard InChI: InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)
Standard InChI Key: TVVXHFWWAYXBNC-UHFFFAOYSA-N
Associated Targets(Human)
Homo sapiens 32628 Activities
Cysteinyl leukotriene receptor 1 2118 Activities
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Myeloperoxidase 1002 Activities
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Eosinophil peroxidase 8 Activities
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Molecule Features
| Natural Product: Yes | 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: 333.37 | Molecular Weight (Monoisotopic): 333.0896 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.02 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.88 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -2.02 |
References
| 1. Mullican MD, Sorenson RJ, Connor DT, Thueson DO, Kennedy JA, Conroy MC.. (1991) Novel thiophene-, pyrrole-, furan-, and benzenecarboxamidotetrazoles as potential antiallergy agents., 34 (7): [PMID:1712394] [10.1021/jm00111a039] |
| 2. Connor DT, Cetenko WA, Mullican MD, Sorenson RJ, Unangst PC, Weikert RJ, Adolphson RL, Kennedy JA, Thueson DO, Wright CD.. (1992) Novel benzothiophene-, benzofuran-, and naphthalenecarboxamidotetrazoles as potential antiallergy agents., 35 (5): [PMID:1372359] [10.1021/jm00083a023] |
Source
Source(1):