ID: ALA1381627
Chembl Id: CHEMBL1381627
PubChem CID: 5689963
Max Phase: Preclinical
Molecular Formula: C21H18N2O8S
Molecular Weight: 458.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)o2)cc(OC)c1OC
Standard InChI: InChI=1S/C21H18N2O8S/c1-27-16-4-10(5-17(28-2)19(16)29-3)20-22-23-21(31-20)32-9-11-6-18(26)30-15-8-14(25)13(24)7-12(11)15/h4-8,24-25H,9H2,1-3H3
Standard InChI Key: QXJLEZHDRYBRPB-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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| Molecular Weight: 458.45 | Molecular Weight (Monoisotopic): 458.0784 | AlogP: 3.57 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.28 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.84 | CX Basic pKa: ┄ | CX LogP: 2.43 | CX LogD: 2.29 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.24 | Np Likeness Score: -0.57 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
