ID: ALA1319906
Chembl Id: CHEMBL1319906
PubChem CID: 16188950
Max Phase: Preclinical
Molecular Formula: C22H30N4O3
Molecular Weight: 398.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)CCn2cncn2)CC1
Standard InChI: InChI=1S/C22H30N4O3/c1-2-29-21(28)22(11-6-9-19-7-4-3-5-8-19)12-15-25(16-13-22)20(27)10-14-26-18-23-17-24-26/h3-5,7-8,17-18H,2,6,9-16H2,1H3
Standard InChI Key: WUEZJBYCAQJJHB-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: 398.51 | Molecular Weight (Monoisotopic): 398.2318 | AlogP: 2.86 | #Rotatable Bonds: 9 |
| Polar Surface Area: 77.32 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.29 | CX LogP: 2.67 | CX LogD: 2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.18 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
