ID: ALA1498999
Chembl Id: CHEMBL1498999
PubChem CID: 2452036
Max Phase: Preclinical
Molecular Formula: C15H14N2OS2
Molecular Weight: 302.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCNC(=O)c1ccc(-c2nc3ccccc3s2)s1
Standard InChI: InChI=1S/C15H14N2OS2/c1-2-9-16-14(18)12-7-8-13(19-12)15-17-10-5-3-4-6-11(10)20-15/h3-8H,2,9H2,1H3,(H,16,18)
Standard InChI Key: NLBAIDWNPBICRH-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: 302.42 | Molecular Weight (Monoisotopic): 302.0548 | AlogP: 4.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.82 | CX Basic pKa: 1.36 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: -2.09 |
| 1. PubChem BioAssay data set, |
| 2. Zhang W, Li K, Wang T, Wu M, Li L.. (2021) Discovery of JMJD7 inhibitors with the aid of virtual screening and bioactivity evaluation., 45 [PMID:34048880] [10.1016/j.bmcl.2021.128139] |
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