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ID: ALA4850219
Max Phase: Preclinical
Molecular Formula: C28H23F4N3O3S
Molecular Weight: 557.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C[C@@H]1C(=O)Nc1nc2ccc(Oc3ccc(F)c(NC(=O)Cc4cccc(C(F)(F)F)c4)c3)cc2s1
Standard InChI: InChI=1S/C28H23F4N3O3S/c1-27(2)14-19(27)25(37)35-26-34-21-9-7-18(13-23(21)39-26)38-17-6-8-20(29)22(12-17)33-24(36)11-15-4-3-5-16(10-15)28(30,31)32/h3-10,12-13,19H,11,14H2,1-2H3,(H,33,36)(H,34,35,37)/t19-/m1/s1
Standard InChI Key: WANGYKOAXRTHJB-LJQANCHMSA-N
Associated Targets(Human)
HT-29 80576 Activities
Receptor-interacting serine/threonine-protein kinase 1 1548 Activities
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Receptor-interacting serine/threonine-protein kinase 3 468 Activities
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Associated Targets(non-human)
Receptor-interacting serine/threonine-protein kinase 1 192 Activities
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L929 3802 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 557.57 | Molecular Weight (Monoisotopic): 557.1396 | AlogP: 7.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.90 | CX Basic pKa: | CX LogP: 7.00 | CX LogD: 6.88 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -1.74 |
References
| 1. Zhu J, Qu Z, Huang J, Xu L, Zhang H, Yu J, Zhang W, Zhuang C.. (2021) Enantiomeric profiling of a chiral benzothiazole necroptosis inhibitor., 43 [PMID:33964444] [10.1016/j.bmcl.2021.128084] |
Source
Source(1):