ID: ALA4764098
PubChem CID: 129909517
Max Phase: Preclinical
Molecular Formula: C19H22N2O5S2
Molecular Weight: 422.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@@]13C[C@@H]4[C@@H]([C@@H](O)[C@@H](C[C@@H]4O)S1)N3C2=O
Standard InChI: InChI=1S/C19H22N2O5S2/c1-27-18-6-8-3-2-4-10(22)13(8)20(18)17(26)19-7-9-11(23)5-12(28-19)15(24)14(9)21(19)16(18)25/h2-4,9-15,22-24H,5-7H2,1H3/t9-,10-,11-,12+,13-,14-,15-,18+,19+/m0/s1
Standard InChI Key: GYXDEGFLWPXLBO-DXXLCSEDSA-N
Molfile:
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
24.2996 -4.8953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2996 -3.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5824 -4.4827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.5820 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7927 -3.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3589 -2.8581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23.5737 -2.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2965 -2.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2960 -5.7204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8003 -4.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3059 -4.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4865 -4.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1548 -4.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6450 -5.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4710 -5.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9638 -6.1702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2084 -5.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0083 -3.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0053 -4.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7881 -4.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7929 -3.4073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2716 -4.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0812 -3.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4186 -3.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9442 -2.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1281 -2.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3746 -2.6861 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.4792 -4.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.6445 -1.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7184 -4.0614 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27.5586 -4.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1625 -1.7578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
3 1 1 0
1 19 1 0
18 2 1 0
3 4 1 0
4 5 1 0
5 11 1 0
10 3 1 0
4 6 1 6
6 7 1 0
2 8 2 0
1 9 2 0
10 11 1 0
10 15 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 1 1
10 17 1 1
18 19 1 0
19 20 1 0
20 22 1 0
21 18 1 0
21 22 1 0
21 26 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
21 27 1 1
22 28 1 1
26 29 1 1
19 30 1 6
25 30 1 0
23 31 1 6
25 32 1 6
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 422.53 | Molecular Weight (Monoisotopic): 422.0970 | AlogP: -0.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 101.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.70 | CX Basic pKa: ┄ | CX LogP: -0.57 | CX LogD: -0.57 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.53 | Np Likeness Score: 2.82 |
| 1. Zhu M,Zhang X,Huang X,Wang H,Anjum K,Gu Q,Zhu T,Zhang G,Li D. (2020) Irregularly Bridged Epipolythiodioxopiperazines and Related Analogues: Sources, Structures, and Biological Activities., 83 (6): [PMID:32543845] [10.1021/acs.jnatprod.9b01283] |
Source(1):