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ID: ALA1518736
Max Phase: Preclinical
Molecular Formula: C14H13N5S
Molecular Weight: 283.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(SCc2ccccc2)nnc1-c1cnccn1
Standard InChI: InChI=1S/C14H13N5S/c1-19-13(12-9-15-7-8-16-12)17-18-14(19)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
Standard InChI Key: VKOZADBLJUHVMV-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 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: 283.36 | Molecular Weight (Monoisotopic): 283.0892 | AlogP: 2.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.56 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.69 | Np Likeness Score: -2.39 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):