ID: ALA4745109
PubChem CID: 162648832
Max Phase: Preclinical
Molecular Formula: C19H22N2O5S2
Molecular Weight: 422.53
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS[C@@]12C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C(=O)[C@@]13C[C@@H]4[C@@H]([C@@H](O)C=C[C@@H]4S1)N3C2=O
Standard InChI: InChI=1S/C19H22N2O5S2/c1-27-18-6-8-10(22)2-3-11(23)14(8)20(18)17(26)19-7-9-13(28-19)5-4-12(24)15(9)21(19)16(18)25/h4-5,8-9,11-15,23-24H,2-3,6-7H2,1H3/t8-,9-,11-,12-,13-,14-,15-,18+,19+/m0/s1
Standard InChI Key: HOWQTPBIWCZLFU-DMKSIDPTSA-N
Molfile:
RDKit 2D
33 38 0 0 0 0 0 0 0 0999 V2000
34.9654 -11.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9654 -9.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2766 -10.9289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.2721 -10.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5101 -9.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.0579 -9.3564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34.2643 -8.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.9624 -8.9313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.9619 -12.1217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5174 -11.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0426 -10.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.2515 -10.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9289 -11.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4037 -11.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2011 -11.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.6744 -12.5536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.9134 -11.8658 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.6500 -10.1323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.6472 -10.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4031 -11.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4077 -9.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8674 -10.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.6489 -10.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9771 -9.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5174 -9.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.7296 -9.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0018 -9.1913 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
37.0708 -11.3004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
36.2652 -8.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.8108 -10.0003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31.7801 -9.9814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.4772 -9.9673 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
38.0530 -11.1600 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 1 0
12 13 1 0
13 14 1 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 2 0
25 26 1 0
21 27 1 1
22 28 1 1
26 29 1 1
19 30 1 6
12 31 2 0
11 32 1 1
23 30 1 0
23 33 1 6
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: 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: -0.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 98.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 2.53 |
| 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):