ID: ALA5278118
Chembl Id: CHEMBL5278118
Max Phase: Preclinical
Molecular Formula: C10H10N6O
Molecular Weight: 230.23
Associated Items:
Canonical SMILES: COc1ccnc(Nc2n[nH]c(N)c2C#N)c1
Standard InChI: InChI=1S/C10H10N6O/c1-17-6-2-3-13-8(4-6)14-10-7(5-11)9(12)15-16-10/h2-4H,1H3,(H4,12,13,14,15,16)
Standard InChI Key: LGYGNOQKNCICNN-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 230.23 | Molecular Weight (Monoisotopic): 230.0916 | AlogP: 1.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.61 | CX Basic pKa: 5.01 | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.72 | Np Likeness Score: -1.48 |
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
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