| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275103
Max Phase: Preclinical
Molecular Formula: C13H10N4O4S
Molecular Weight: 318.31
Associated Items:
Representations
Canonical SMILES: CONC1=C(C#N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1cccs1
Standard InChI: InChI=1S/C13H10N4O4S/c1-20-17-10-6(5-14)21-12-9(11(18)15-13(19)16-12)8(10)7-3-2-4-22-7/h2-4,8,17H,1H3,(H2,15,16,18,19)
Standard InChI Key: ZANUPJHEYNEHIU-UHFFFAOYSA-N
Associated Targets(Human)
Poly [ADP-ribose] polymerase-1 6206 Activities
MCF7 126967 Activities
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HCT-116 91556 Activities
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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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Properties
| Molecular Weight: 318.31 | Molecular Weight (Monoisotopic): 318.0423 | AlogP: 0.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.37 | CX Basic pKa: | CX LogP: -0.07 | CX LogD: -0.11 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.06 |
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):