ID: ALA2253372
Chembl Id: CHEMBL2253372
PubChem CID: 71540812
Max Phase: Preclinical
Molecular Formula: C29H24OS
Molecular Weight: 420.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC(=S)C2=C(C1)Oc1ccc3ccccc3c1C2c1ccc2ccccc2c1
Standard InChI: InChI=1S/C29H24OS/c1-29(2)16-24-28(25(31)17-29)26(21-12-11-18-7-3-4-9-20(18)15-21)27-22-10-6-5-8-19(22)13-14-23(27)30-24/h3-15,26H,16-17H2,1-2H3
Standard InChI Key: JQMZSOVJVVBDQZ-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: 420.58 | Molecular Weight (Monoisotopic): 420.1548 | AlogP: 7.96 | #Rotatable Bonds: 1 |
| Polar Surface Area: 9.23 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 7.34 | CX LogD: 7.34 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -0.15 |
| 1. Khurana JM, Magoo D, Aggarwal K, Aggarwal N, Kumar R, Srivastava C.. (2012) Synthesis of novel 12-aryl-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thiones and evaluation of their biocidal effects., 58 [PMID:23153816] [10.1016/j.ejmech.2012.10.025] |
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