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ID: ALA2144127
Max Phase: Preclinical
Molecular Formula: C34H37F3N4O4
Molecular Weight: 622.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C34H37F3N4O4/c1-21-17-41(22(2)19-42)32(43)31-30(25-13-7-10-16-28(25)40(31)4)24-12-6-5-11-23(24)20-45-29(21)18-39(3)33(44)38-27-15-9-8-14-26(27)34(35,36)37/h5-16,21-22,29,42H,17-20H2,1-4H3,(H,38,44)/t21-,22-,29-/m1/s1
Standard InChI Key: GIYRPBNEUDIOAC-IEOSBIPESA-N
Associated Targets(Human)
Breast cancer type 1 susceptibility protein 15908 Activities
TAR DNA-binding protein 43 40113 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 622.69 | Molecular Weight (Monoisotopic): 622.2767 | AlogP: 6.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.16 | CX Basic pKa: | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.27 | Np Likeness Score: -0.58 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):