ID: ALA1576791
Chembl Id: CHEMBL1576791
Cas Number: 701942-07-6
PubChem CID: 1296368
Max Phase: Preclinical
Molecular Formula: C25H18N2O3S2
Molecular Weight: 458.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C25H18N2O3S2/c28-25-20-13-5-4-12-19(20)21(27-32(29,30)18-10-2-1-3-11-18)16-23(25)31-22-14-6-8-17-9-7-15-26-24(17)22/h1-16,27-28H
Standard InChI Key: PQIKPRFFZWZBIW-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: 458.56 | Molecular Weight (Monoisotopic): 458.0759 | AlogP: 6.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.59 | CX Basic pKa: 3.48 | CX LogP: 5.49 | CX LogD: 5.26 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.31 | Np Likeness Score: -1.14 |
| 1. PubChem BioAssay data set, |
| 2. Smusz S, Kurczab R, Satała G, Bojarski AJ.. (2015) Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands., 25 (9): [PMID:25866241] [10.1016/j.bmcl.2015.03.049] |
| 3. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA.. (2015) PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS., 58 (5): [PMID:25634295] [10.1021/jm5019093] |
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