| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5271762
Chembl Id: CHEMBL5271762
Max Phase: Preclinical
Molecular Formula: C15H12N4O4S
Molecular Weight: 344.35
Associated Items:
Names and Identifiers
Canonical SMILES: CCO/C=N/C1=C(C#N)C(c2cccs2)c2c([nH]c(=O)[nH]c2=O)O1
Standard InChI: InChI=1S/C15H12N4O4S/c1-2-22-7-17-13-8(6-16)10(9-4-3-5-24-9)11-12(20)18-15(21)19-14(11)23-13/h3-5,7,10H,2H2,1H3,(H2,18,19,20,21)/b17-7+
Standard InChI Key: MUJQVRCTRYGJMD-REZTVBANSA-N
Alternative Forms
Associated Targets(Human)
PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
HCT-116 (91556 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 344.35 | Molecular Weight (Monoisotopic): 344.0579 | AlogP: 1.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.37 | CX Basic pKa: 0.25 | CX LogP: 1.47 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.21 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):