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ID: ALA1884703
Max Phase: Preclinical
Molecular Formula: C22H26F3N3O7
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]1(C)N[C@H](CN(C)C(C)=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H25N3O5.C2HF3O2/c1-12(24)22(3)11-14-15-16(20(2,21-14)19(27)28-4)18(26)23(17(15)25)10-13-8-6-5-7-9-13;3-2(4,5)1(6)7/h5-9,14-16,21H,10-11H2,1-4H3;(H,6,7)/t14-,15+,16-,20-;/m1./s1
Standard InChI Key: SGBVLQSZTAAQHU-ULZFUIHBSA-N
Associated Targets(Human)
CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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GMNN Tbio Geminin (128009 Activities)
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NR1H2 Tchem LXR-beta (3841 Activities)
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Associated Targets(non-human)
vpr Aberrant vpr protein (14595 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: 387.44 | Molecular Weight (Monoisotopic): 387.1794 | AlogP: 0.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.91 | CX LogP: -0.10 | CX LogD: -0.12 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -0.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):