ID: ALA5094906
Max Phase: Preclinical
Molecular Formula: C21H12ClF6N5O2
Molecular Weight: 515.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ncccc2Cl)on1
Standard InChI: InChI=1S/C21H12ClF6N5O2/c22-15-2-1-5-29-18(15)17-7-16(32-35-17)19(34)31-13-8-30-33(10-13)9-11-3-4-12(20(23,24)25)6-14(11)21(26,27)28/h1-8,10H,9H2,(H,31,34)
Standard InChI Key: SYLOJGQFIOMIHP-UHFFFAOYSA-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: 515.80 | Molecular Weight (Monoisotopic): 515.0584 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.94 | CX Basic pKa: 1.30 | CX LogP: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -2.19 |
References
| 1. (2020) ATF6 inhibitors and uses thereof, |
Source
Source(1):