ID: ALA5316211
Max Phase: Preclinical
Molecular Formula: C16H18ClN3O3S
Molecular Weight: 367.86
Associated Items:
Canonical SMILES: O=C1CC[C@H](C(=O)N2CSCC2C(=O)NCc2ccc(Cl)cc2)N1
Standard InChI: InChI=1S/C16H18ClN3O3S/c17-11-3-1-10(2-4-11)7-18-15(22)13-8-24-9-20(13)16(23)12-5-6-14(21)19-12/h1-4,12-13H,5-9H2,(H,18,22)(H,19,21)/t12-,13?/m1/s1
Standard InChI Key: OPAWKRDPDFMHHA-PZORYLMUSA-N
Molfile:
RDKit 2D
24 26 0 0 1 0 0 0 0 0999 V2000
2.5319 -2.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3166 -2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 -1.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8434 -3.4748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 -2.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 -1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 -3.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -3.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 -3.1419 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 -1.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1500 -0.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7686 -4.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 -2.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1971 -2.3573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1491 -3.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5790 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7224 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4368 1.8402 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 1.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7224 0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0079 0.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 5 1 0
5 2 1 1
3 6 1 0
7 4 1 0
8 1 1 0
9 8 1 0
10 6 1 0
11 2 2 0
12 6 2 0
13 7 2 0
14 5 1 0
15 3 1 0
16 14 1 0
17 10 1 0
18 22 2 0
19 17 1 0
20 18 1 0
21 23 2 0
22 24 1 0
23 19 1 0
24 19 2 0
15 9 1 0
7 16 1 0
21 18 1 0
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 | 在庫状況: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | 参考文献 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | 参考文献 |
|---|
| Molecular Weight: 367.86 | Molecular Weight (Monoisotopic): 367.0757 | AlogP: 1.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.17 | CX Basic pKa: ┄ | CX LogP: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.32 |
| 1. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
Source(1):