| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3360804
Max Phase: Preclinical
Molecular Formula: C31H22N4O4S2
Molecular Weight: 578.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)/C(C=O)=N/Nc2ccccc2)sc2sc(C(=O)/C(C=O)=N/Nc3ccccc3)c(-c3ccccc3)c12
Standard InChI: InChI=1S/C31H22N4O4S2/c1-19-25-26(20-11-5-2-6-12-20)30(28(39)24(18-37)35-33-22-15-9-4-10-16-22)41-31(25)40-29(19)27(38)23(17-36)34-32-21-13-7-3-8-14-21/h2-18,32-33H,1H3/b34-23+,35-24+
Standard InChI Key: CEEULAVUJIWRTM-OBZMNYCPSA-N
Associated Targets(Human)
CA2 Tclin Carbonic anhydrase (122 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 578.68 | Molecular Weight (Monoisotopic): 578.1082 | AlogP: 6.64 | #Rotatable Bonds: 11 |
| Polar Surface Area: 117.06 | Molecular Species: ACID | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.63 | CX Basic pKa: | CX LogP: 9.51 | CX LogD: 6.92 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.06 | Np Likeness Score: -0.36 |
References
| 1. Mabkhot YN, Barakat A, Yousuf S, Choudhary MI, Frey W, Ben Hadda T, Mubarak MS.. (2014) Substituted thieno[2,3-b]thiophenes and related congeners: Synthesis, β-glucuronidase inhibition activity, crystal structure, and POM analyses., 22 (23): [PMID:25245672] [10.1016/j.bmc.2014.08.014] |
Source
Source(1):