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ID: ALA4549454
Max Phase: Preclinical
Molecular Formula: C20H12F3N5O4
Molecular Weight: 443.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
Standard InChI: InChI=1S/C20H12F3N5O4/c21-20(22,23)13-3-1-2-4-14(13)25-19(29)11-5-7-12(8-6-11)24-15-9-10-16(28(30)31)18-17(15)26-32-27-18/h1-10,24H,(H,25,29)
Standard InChI Key: JJFPVMPFSSZFFD-UHFFFAOYSA-N
Associated Targets(Human)
Protein max 98 Activities
HL-60 67320 Activities
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Daudi 625 Activities
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c-Myc/Max 258 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: 443.34 | Molecular Weight (Monoisotopic): 443.0841 | AlogP: 5.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 4.67 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.32 | Np Likeness Score: -1.85 |
References
| 1. (2014) Potent analogues of the c-myc inhibitor 10074-g5 with improved cell permeability, |
Source
Source(1):