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ID: ALA5275012
Max Phase: Preclinical
Molecular Formula: C36H46N6O6S
Molecular Weight: 690.87
Associated Items:
ID: ALA5275012
Max Phase: Preclinical
Molecular Formula: C36H46N6O6S
Molecular Weight: 690.87
Associated Items:
Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(N)nc3c2ncn3C(=O)NCc2cccc(OC)c2)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O
Standard InChI: InChI=1S/C36H46N6O6S/c1-7-34(4)16-25(35(5)20(2)11-13-36(21(3)29(34)45)14-12-24(43)28(35)36)48-26(44)18-49-31-27-30(40-32(37)41-31)42(19-39-27)33(46)38-17-22-9-8-10-23(15-22)47-6/h7-10,15,19-21,25,28-29,45H,1,11-14,16-18H2,2-6H3,(H,38,46)(H2,37,40,41)/t20-,21+,25-,28?,29+,34-,35+,36+/m1/s1
Standard InChI Key: OHFWXQQBJJJAAS-UNSZOMNXSA-N
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 690.87 | Molecular Weight (Monoisotopic): 690.3200 | AlogP: 5.17 | #Rotatable Bonds: 8 |
Polar Surface Area: 171.55 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
#RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: | CX Basic pKa: 1.54 | CX LogP: 4.36 | CX LogD: 4.36 |
Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.12 | Np Likeness Score: 0.54 |
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):