ID: ALA3207442
Chembl Id: CHEMBL3207442
PubChem CID: 5509654
Max Phase: Preclinical
Molecular Formula: C18H19N5O4
Molecular Weight: 369.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)cc(OC)c1OC
Standard InChI: InChI=1S/C18H19N5O4/c1-25-15-8-12(9-16(26-2)18(15)27-3)10-19-21-17(24)11-23-14-7-5-4-6-13(14)20-22-23/h4-10H,11H2,1-3H3,(H,21,24)/b19-10-
Standard InChI Key: MVYPWRQAXNXLAH-GRSHGNNSSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 369.38 | Molecular Weight (Monoisotopic): 369.1437 | AlogP: 1.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.86 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.64 | CX Basic pKa: 1.49 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -1.85 |
| 1. PubChem BioAssay data set, |
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