ID: ALA1570497
Chembl Id: CHEMBL1570497
Cas Number: 5431-62-9
PubChem CID: 224810
Max Phase: Preclinical
Molecular Formula: C20H29N3O
Molecular Weight: 327.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1
Standard InChI: InChI=1S/C20H29N3O/c1-3-16(23-17-9-5-4-6-10-17)14-22-19-13-18(24-2)12-15-8-7-11-21-20(15)19/h7-8,11-13,16-17,22-23H,3-6,9-10,14H2,1-2H3
Standard InChI Key: BQBNRUUEFJVRMO-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 |
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| Molecular Weight: 327.47 | Molecular Weight (Monoisotopic): 327.2311 | AlogP: 4.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.18 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.19 | CX LogP: 3.82 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -0.66 |
| 1. PubChem BioAssay data set, |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
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