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ID: ALA5190517
Max Phase: Preclinical
Molecular Formula: C24H35N7O2S
Molecular Weight: 485.66
Associated Items:
Representations
Canonical SMILES: Nc1nc(NCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c2ccccc2n1
Standard InChI: InChI=1S/C24H35N7O2S/c25-23-28-17-10-4-3-9-16(17)22(31-23)27-14-8-2-1-7-13-26-20(32)12-6-5-11-19-21-18(15-34-19)29-24(33)30-21/h3-4,9-10,18-19,21H,1-2,5-8,11-15H2,(H,26,32)(H2,29,30,33)(H3,25,27,28,31)/t18-,19-,21-/m0/s1
Standard InChI Key: KGTQKLNGKSIFIW-ZJOUEHCJSA-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: 485.66 | Molecular Weight (Monoisotopic): 485.2573 | AlogP: 3.03 | #Rotatable Bonds: 13 |
| Polar Surface Area: 134.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.49 | CX Basic pKa: 7.18 | CX LogP: 2.37 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.22 | Np Likeness Score: -0.83 |
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):