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ID: ALA3214138
Max Phase: Preclinical
Molecular Formula: C18H21N3O3S
Molecular Weight: 359.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC1S/C(=N\N=C2CCCCCC2)N(c2ccccc2)C1=O
Standard InChI: InChI=1S/C18H21N3O3S/c22-16(23)12-15-17(24)21(14-10-6-3-7-11-14)18(25-15)20-19-13-8-4-1-2-5-9-13/h3,6-7,10-11,15H,1-2,4-5,8-9,12H2,(H,22,23)/b20-18-
Standard InChI Key: AYIUNZPZLKTQJH-ZZEZOPTASA-N
Associated Targets(Human)
DNA polymerase kappa 8653 Activities
Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 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: 359.45 | Molecular Weight (Monoisotopic): 359.1304 | AlogP: 3.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.33 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.85 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):