ID: ALA1984216
Chembl Id: CHEMBL1984216
PubChem CID: 51360369
Max Phase: Preclinical
Molecular Formula: C22H29N7O
Molecular Weight: 407.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1nc2ccccc2n1C1CCN(C(c2nnnn2C2CCCC2)C2CC2)CC1
Standard InChI: InChI=1S/C22H29N7O/c30-22-23-18-7-3-4-8-19(18)28(22)16-11-13-27(14-12-16)20(15-9-10-15)21-24-25-26-29(21)17-5-1-2-6-17/h3-4,7-8,15-17,20H,1-2,5-6,9-14H2,(H,23,30)
Standard InChI Key: ZCJNRXWXBGDUJB-UHFFFAOYSA-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: 407.52 | Molecular Weight (Monoisotopic): 407.2434 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 84.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.66 | CX Basic pKa: 6.97 | CX LogP: 3.42 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.51 |
| 1. PubChem BioAssay data set, |
Source(1):
