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ID: ALA5272871
Max Phase: Preclinical
Molecular Formula: C36H45N5O5S
Molecular Weight: 659.85
Associated Items:
Representations
Canonical SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSc2nc(NC(=O)CCc3ccccc3)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/C36H45N5O5S/c1-6-34(4)18-25(35(5)21(2)14-16-36(22(3)30(34)45)17-15-24(42)29(35)36)46-27(44)19-47-32-28-31(38-20-37-28)40-33(41-32)39-26(43)13-12-23-10-8-7-9-11-23/h6-11,20-22,25,29-30,45H,1,12-19H2,2-5H3,(H2,37,38,39,40,41,43)/t21-,22+,25-,29?,30+,34-,35+,36+/m1/s1
Standard InChI Key: YEOGAZUDRAINKW-XKHUIYCUSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
HeLa (62764 Activities)
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A549 (127892 Activities)
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Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Staphylococcus epidermidis (22802 Activities)
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RAW264.7 (28094 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 659.85 | Molecular Weight (Monoisotopic): 659.3141 | AlogP: 5.92 | #Rotatable Bonds: 9 |
| Polar Surface Area: 147.16 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.66 | CX Basic pKa: 2.66 | CX LogP: 5.93 | CX LogD: 5.92 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.11 | Np Likeness Score: 0.79 |
References
| 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
Source(1):