ID: ALA1577045
Chembl Id: CHEMBL1577045
PubChem CID: 24816914
Max Phase: Preclinical
Molecular Formula: C18H24N4O2
Molecular Weight: 328.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NC2CCCN(C(=O)CCn3cccn3)C2)cc1
Standard InChI: InChI=1S/C18H24N4O2/c1-24-17-7-5-15(6-8-17)20-16-4-2-11-21(14-16)18(23)9-13-22-12-3-10-19-22/h3,5-8,10,12,16,20H,2,4,9,11,13-14H2,1H3
Standard InChI Key: LWAKHHWPJTVHFQ-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: 328.42 | Molecular Weight (Monoisotopic): 328.1899 | AlogP: 2.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.62 | CX LogP: 1.34 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -2.17 |
| 1. PubChem BioAssay data set, |
Source(1):
