ID: ALA5094912
Max Phase: Preclinical
Molecular Formula: C24H18F6N4O3
Molecular Weight: 524.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccccc1-c1cc(C(=O)Nc2cnn([C@H](C)c3ccc(C(F)(F)F)cc3C(F)(F)F)c2)no1
Standard InChI: InChI=1S/C24H18F6N4O3/c1-13(16-8-7-14(23(25,26)27)9-18(16)24(28,29)30)34-12-15(11-31-34)32-22(35)19-10-21(37-33-19)17-5-3-4-6-20(17)36-2/h3-13H,1-2H3,(H,32,35)/t13-/m1/s1
Standard InChI Key: BXVXVOJVUHJPGZ-CYBMUJFWSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 524.42 | Molecular Weight (Monoisotopic): 524.1283 | AlogP: 6.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 1.21 | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.59 |
References
| 1. (2020) ATF6 inhibitors and uses thereof, |
Source
Source(1):