ID: ALA127777
Chembl Id: CHEMBL127777
PubChem CID: 10543588
Max Phase: Preclinical
Molecular Formula: C18H18N6
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc(-c2nc(N)nc(NC3Cc4ccccc4C3)n2)c1
Standard InChI: InChI=1S/C18H18N6/c19-14-7-3-6-13(8-14)16-22-17(20)24-18(23-16)21-15-9-11-4-1-2-5-12(11)10-15/h1-8,15H,9-10,19H2,(H3,20,21,22,23,24)
Standard InChI Key: DQYZOVKMAQJKBZ-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: 318.38 | Molecular Weight (Monoisotopic): 318.1593 | AlogP: 2.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.81 | CX LogP: 3.49 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -1.05 |
| 1. Hajduk PJ, Dinges J, Schkeryantz JM, Janowick D, Kaminski M, Tufano M, Augeri DJ, Petros A, Nienaber V, Zhong P, Hammond R, Coen M, Beutel B, Katz L, Fesik SW.. (1999) Novel inhibitors of Erm methyltransferases from NMR and parallel synthesis., 42 (19): [PMID:10508434] [10.1021/jm990293a] |
| 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 MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
| 3. Jeremia L, Deprez BE, Dey D, Conn GL, Wuest WM.. (2023) Ribosome-targeting antibiotics and resistance via ribosomal RNA methylation., 14 (4): [PMID:37122541] [10.1039/d2md00459c] |
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