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ID: ALA2145182
Max Phase: Preclinical
Molecular Formula: C19H17N3S
Molecular Weight: 319.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc(N2N=C(c3ccccc3)CC2c2ccccc2)n1
Standard InChI: InChI=1S/C19H17N3S/c1-14-13-23-19(20-14)22-18(16-10-6-3-7-11-16)12-17(21-22)15-8-4-2-5-9-15/h2-11,13,18H,12H2,1H3
Standard InChI Key: IGNNWJOXMQCTKH-UHFFFAOYSA-N
Associated Targets(non-human)
Botulinum neurotoxin type A 238 Activities
Botulinum neurotoxin type F 132 Activities
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Anthrax lethal factor 7585 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: 319.43 | Molecular Weight (Monoisotopic): 319.1143 | AlogP: 4.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 28.49 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.88 | CX LogP: 4.89 | CX LogD: 4.89 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):