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ID: ALA5274535
Max Phase: Preclinical
Molecular Formula: C13H9N5O3S2
Molecular Weight: 347.38
Associated Items:
Representations
Canonical SMILES: Nc1nc(S)nc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1
Standard InChI: InChI=1S/C13H9N5O3S2/c14-9-8-7(15-13(22)16-9)5(4-2-1-3-23-4)6-10(19)17-12(20)18-11(6)21-8/h1-3,5H,(H3,14,15,16,22)(H2,17,18,19,20)
Standard InChI Key: XXORNWMWZGDNCE-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: 347.38 | Molecular Weight (Monoisotopic): 347.0147 | AlogP: 1.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 126.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.32 | CX Basic pKa: 2.17 | CX LogP: 1.16 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.30 | Np Likeness Score: -0.96 |
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):