Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA5284998
Chembl Id: CHEMBL5284998
Max Phase: Preclinical
Molecular Formula: C29H38ClN5O5S
Molecular Weight: 604.17
Associated Items:
ID: ALA5284998
Chembl Id: CHEMBL5284998
Max Phase: Preclinical
Molecular Formula: C29H38ClN5O5S
Molecular Weight: 604.17
Associated Items:
Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CCl)nc3[nH]cnc23)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
Standard InChI: InChI=1S/C29H38ClN5O5S/c1-6-27(4)11-18(28(5)15(2)7-9-29(16(3)23(27)39)10-8-17(36)22(28)29)40-20(38)13-41-25-21-24(32-14-31-21)34-26(35-25)33-19(37)12-30/h6,14-16,18,22-23,39H,1,7-13H2,2-5H3,(H2,31,32,33,34,35,37)/t15-,16+,18-,22?,23+,27-,28+,29+/m1/s1
Standard InChI Key: VIKGLAJWBHKYEL-JXYZDGFJSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 | 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: 604.17 | Molecular Weight (Monoisotopic): 603.2282 | AlogP: 4.53 | #Rotatable Bonds: 7 |
Polar Surface Area: 147.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.65 | CX Basic pKa: 2.64 | CX LogP: 4.19 | CX LogD: 4.18 |
Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: 0.93 |
1. Yong C, Yu J, Wu C, Zhang X, Li Y, Xie C, He X, Liu D, Wang Z, Lai P, Zhang Y.. (2023) Design, Synthesis, and Biological Activity of Thioguanine-Modified Pleuromutilin Derivatives., 14 (6): [PMID:37312858] [10.1021/acsmedchemlett.3c00004] |
Source(1):