ID: ALA1714335
Chembl Id: CHEMBL1714335
PubChem CID: 3000387
Max Phase: Preclinical
Molecular Formula: C40H26Cl4O8S6
Molecular Weight: 968.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccccc1C1=C/C(=C(\SS/C(C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)=C2\C=C(c3ccccc3C)SS2)C(=O)c2ccc(OCC(=O)O)c(Cl)c2Cl)SS1
Standard InChI: InChI=1S/C40H26Cl4O8S6/c1-19-7-3-5-9-21(19)27-15-29(55-53-27)39(37(49)23-11-13-25(35(43)33(23)41)51-17-31(45)46)57-58-40(30-16-28(54-56-30)22-10-6-4-8-20(22)2)38(50)24-12-14-26(36(44)34(24)42)52-18-32(47)48/h3-16H,17-18H2,1-2H3,(H,45,46)(H,47,48)/b39-29+,40-30+
Standard InChI Key: USTZDWIBEMKHEZ-NXRKLTDKSA-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: 968.85 | Molecular Weight (Monoisotopic): 965.8706 | AlogP: 13.59 | #Rotatable Bonds: 15 |
| Polar Surface Area: 127.20 | Molecular Species: ACID | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.48 | CX Basic pKa: ┄ | CX LogP: 10.55 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 58 | QED Weighted: 0.07 | Np Likeness Score: -0.15 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
