ID: ALA3392393
Chembl Id: CHEMBL3392393
PubChem CID: 9548117
Max Phase: Preclinical
Molecular Formula: C25H23NO8S
Molecular Weight: 497.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)NS(=O)(=O)c2ccc(C)cc2)c1
Standard InChI: InChI=1S/C25H23NO8S/c1-15-7-10-19(11-8-15)35(29,30)26-25(28)34-24-22(27)20-14-18(32-3)9-12-21(20)33-23(24)16-5-4-6-17(13-16)31-2/h4-14,23-24H,1-3H3,(H,26,28)/t23-,24+/m0/s1
Standard InChI Key: JOMFZGFUHNEYJM-BJKOFHAPSA-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: 497.53 | Molecular Weight (Monoisotopic): 497.1144 | AlogP: 3.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.23 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.92 | CX Basic pKa: ┄ | CX LogP: 4.28 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: 0.14 |
| 1. PubChem BioAssay data set, |
Source(1):
