ID: ALA4757398
PubChem CID: 129909518
Max Phase: Preclinical
Molecular Formula: C19H20N2O5S2
Molecular Weight: 420.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@]13C[C@H]4C(=O)[C@H](C[C@H](O)[C@H]4N1C2=O)S3
Standard InChI: InChI=1S/C19H20N2O5S2/c1-27-18-6-8-3-2-4-10(22)13(8)20(18)17(26)19-7-9-14(21(19)16(18)25)11(23)5-12(28-19)15(9)24/h2-4,9-14,22-23H,5-7H2,1H3/t9-,10+,11+,12+,13+,14+,18-,19-/m1/s1
Standard InChI Key: NNMXBSVSMKJXIW-DYUZSJPPSA-N
Molfile:
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
24.7505 -11.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7505 -10.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0659 -11.5191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0655 -10.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3076 -10.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8513 -9.9590 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24.0576 -9.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7516 -9.5339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7512 -12.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3149 -11.7717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8401 -11.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0532 -11.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7347 -11.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2054 -12.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9986 -12.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4719 -13.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7068 -12.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.4352 -10.7267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.4323 -11.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1841 -11.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1887 -10.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6483 -11.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4258 -11.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7498 -10.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2943 -9.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5106 -9.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7869 -9.7939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.8476 -11.8905 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.0462 -9.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1171 -11.1146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27.8843 -11.6943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5357 -10.1158 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
23 31 2 0
24 30 1 0
24 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: 420.51 | Molecular Weight (Monoisotopic): 420.0814 | AlogP: -0.12 | #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: 13.97 | CX Basic pKa: ┄ | CX LogP: 0.11 | CX LogD: 0.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: 2.99 |
| 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):