ID: ALA5316212
Max Phase: Preclinical
Molecular Formula: C15H16N3NaO4S
Molecular Weight: 335.39
Associated Items:
Canonical SMILES: Cc1cc(/N=N/c2cc(S(=O)(=O)[O-])c(C)cc2C)c(N)cc1O.[Na+]
Standard InChI: InChI=1S/C15H17N3O4S.Na/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16;/h4-7,19H,16H2,1-3H3,(H,20,21,22);/q;+1/p-1/b18-17+;
Standard InChI Key: ZTDQQIATQGCZBV-ZAGWXBKKSA-M
Molfile:
RDKit 2D
24 24 0 0 0 0 0 0 0 0999 V2000
3.0752 3.3206 0.0000 Na 0 0 0 0 0 15 0 0 0 0 0 0
1.3979 2.0088 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 -0.4662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 -0.0537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6034 -1.7037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 0.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 2.8338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 -1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 2.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 2.0088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4600 -1.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8890 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -1.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 -0.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1123 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13 2 1 0
15 2 2 0
16 2 2 0
23 2 1 0
3 4 2 0
6 3 1 0
5 4 1 0
17 5 2 0
18 5 1 0
6 21 2 0
6 22 1 0
14 7 1 0
8 11 1 0
23 8 2 0
24 8 1 0
17 9 1 0
20 10 1 0
22 12 1 0
19 14 2 0
20 14 1 0
17 19 1 0
18 20 2 0
21 23 1 0
22 24 2 0
M CHG 2 1 1 13 -1
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Disponibilita': No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | Riferimenti |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | Riferimenti |
|---|
| Molecular Weight: 335.39 | Molecular Weight (Monoisotopic): 335.0940 | AlogP: 3.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.34 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -4.07 | CX Basic pKa: 1.19 | CX LogP: 3.23 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -0.30 |
| 1. Gilda Padalino, Avril Coghlan, Giampaolo Pagliuca, Josephine F. Thomas, Matthew Berriman, Karl F. Hoffmann. (2023) Using ChEMBL to complement schistosome drug discovery, [10.6019/CHEMBL5096127] |
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