| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5201307
Max Phase: Preclinical
Molecular Formula: C35H46N10O5S
Molecular Weight: 718.89
Associated Items:
Representations
Canonical SMILES: COc1cc(-n2cc(-c3ccc4nc(N)nc(NCCCCCCNC(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@@H]65)c4c3)nn2)cc(OC)c1OC
Standard InChI: InChI=1S/C35H46N10O5S/c1-48-27-17-22(18-28(49-2)32(27)50-3)45-19-25(43-44-45)21-12-13-24-23(16-21)33(42-34(36)39-24)38-15-9-5-4-8-14-37-30(46)11-7-6-10-29-31-26(20-51-29)40-35(47)41-31/h12-13,16-19,26,29,31H,4-11,14-15,20H2,1-3H3,(H,37,46)(H2,40,41,47)(H3,36,38,39,42)/t26-,29-,31-/m0/s1
Standard InChI Key: WUSWWESEOMUGJH-CRFLUJQRSA-N
Associated Targets(Human)
SQSTM1 Tbio Sequestosome-1 (7 Activities)
RNF168 Tbio E3 ubiquitin-protein ligase RNF168 (4 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 |
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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: 718.89 | Molecular Weight (Monoisotopic): 718.3373 | AlogP: 4.30 | #Rotatable Bonds: 18 |
| Polar Surface Area: 192.46 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 7.09 | CX LogP: 3.64 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 51 | QED Weighted: 0.07 | Np Likeness Score: -0.91 |
References
| 1. Wang FC, Peng B, Ren TT, Liu SP, Du JR, Chen ZH, Zhang TT, Gu X, Li M, Cao SL, Xu X.. (2022) A 1,2,3-Triazole Derivative of Quinazoline Exhibits Antitumor Activity by Tethering RNF168 to SQSTM1/P62., 65 (22.0): [PMID:36331508] [10.1021/acs.jmedchem.2c00432] |
Source
Source(1):