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ID: ALA1889110
Max Phase: Preclinical
Molecular Formula: C16H15N3O3S
Molecular Weight: 329.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2C)o1
Standard InChI: InChI=1S/C16H15N3O3S/c1-19-14(11-6-4-3-5-7-11)17-18-16(19)23-10-12-8-9-13(22-12)15(20)21-2/h3-9H,10H2,1-2H3
Standard InChI Key: ULPHSQJRJTZODW-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 230 Activities
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Geminin 128009 Activities
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Glycoprotein hormones alpha chain 29278 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: 329.38 | Molecular Weight (Monoisotopic): 329.0834 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.40 | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.53 | Np Likeness Score: -2.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):