ID: ALA1389728
Chembl Id: CHEMBL1389728
PubChem CID: 5308376
Max Phase: Preclinical
Molecular Formula: C20H23ClN4OS
Molecular Weight: 402.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCC3)sc21
Standard InChI: InChI=1S/C20H23ClN4OS/c1-24-20-16(18(23-24)14-5-7-15(21)8-6-14)13-17(27-20)19(26)22-9-4-12-25-10-2-3-11-25/h5-8,13H,2-4,9-12H2,1H3,(H,22,26)
Standard InChI Key: GIUZJWUZXLOLKB-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: 402.95 | Molecular Weight (Monoisotopic): 402.1281 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.97 | CX Basic pKa: 9.22 | CX LogP: 3.88 | CX LogD: 2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -2.07 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source(2):
