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ID: ALA5266688
Max Phase: Preclinical
Molecular Formula: C14H10N4O4S
Molecular Weight: 330.33
Associated Items:
Representations
Canonical SMILES: Cc1nc(O)c2c(n1)Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
Standard InChI: InChI=1S/C14H10N4O4S/c1-5-15-10(19)8-7(6-3-2-4-23-6)9-11(20)17-14(21)18-13(9)22-12(8)16-5/h2-4,7H,1H3,(H,15,16,19)(H2,17,18,20,21)
Standard InChI Key: XVEPUWRPSOFXND-UHFFFAOYSA-N
Associated Targets(Human)
PARP1 Tclin 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 |
|---|
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: 330.33 | Molecular Weight (Monoisotopic): 330.0423 | AlogP: 1.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 120.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 1.89 | CX LogP: 2.12 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.48 | Np Likeness Score: -1.13 |
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):