ID: ALA2143992
Chembl Id: CHEMBL2143992
PubChem CID: 44170220
Max Phase: Preclinical
Molecular Formula: C17H18N4O3
Molecular Weight: 326.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCn1cccn1)c1cc(COc2ccccc2)on1
Standard InChI: InChI=1S/C17H18N4O3/c22-17(18-8-4-10-21-11-5-9-19-21)16-12-15(24-20-16)13-23-14-6-2-1-3-7-14/h1-3,5-7,9,11-12H,4,8,10,13H2,(H,18,22)
Standard InChI Key: NVUBUIGYJICUBV-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: 326.36 | Molecular Weight (Monoisotopic): 326.1379 | AlogP: 2.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 82.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.18 | CX Basic pKa: 2.50 | CX LogP: 1.57 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -2.51 |
| 1. PubChem BioAssay data set, |
Source(1):
