| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3137805
Max Phase: Preclinical
Molecular Formula: C30H46ClN3O7S2
Molecular Weight: 660.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C30H46ClN3O7S2/c1-16(4-7-27(37)34-23-14-22(31)25(42(32,38)39)15-26(23)43(33,40)41)19-5-6-20-28-21(9-11-30(19,20)3)29(2)10-8-18(35)12-17(29)13-24(28)36/h14-21,24,28,35-36H,4-13H2,1-3H3,(H,34,37)(H2,32,38,39)(H2,33,40,41)/t16-,17+,18-,19-,20+,21+,24+,28+,29+,30-/m1/s1
Standard InChI Key: BGGCJXONCFQTCU-MKCNSLKESA-N
Associated Targets(Human)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
CA4 Carbonic anhydrase IV (1713 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 660.30 | Molecular Weight (Monoisotopic): 659.2466 | AlogP: 3.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 189.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.53 | CX Basic pKa: | CX LogP: 2.96 | CX LogD: 2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.29 | Np Likeness Score: 0.78 |
References
| 1. Scozzafava A, Supuran CT.. (2002) Carbonic anhydrase inhibitors. Preparation of potent sulfonamides inhibitors incorporating bile acid tails., 12 (12): [PMID:12039560] [10.1016/s0960-894x(02)00252-4] |
Source
Source(1):