| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4459389
Max Phase: Preclinical
Molecular Formula: C28H32F4N4O3
Molecular Weight: 548.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1C1(O)CCC(C(=O)N(C)C)CC1
Standard InChI: InChI=1S/C28H32F4N4O3/c1-15(18-7-6-8-20(24(18)29)28(30,31)32)33-25-19-13-21(23(39-5)14-22(19)34-16(2)35-25)27(38)11-9-17(10-12-27)26(37)36(3)4/h6-8,13-15,17,38H,9-12H2,1-5H3,(H,33,34,35)/t15-,17?,27?/m1/s1
Standard InChI Key: FFBYXPVYQJWXIB-MCXBQCDXSA-N
Associated Targets(Human)
Son of sevenless homolog 1 1023 Activities
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: 548.58 | Molecular Weight (Monoisotopic): 548.2411 | AlogP: 5.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.75 | CX Basic pKa: 6.23 | CX LogP: 4.77 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -0.76 |
References
| 1. (2018) Novel benzylamino substituted quinazolines and derivatives as sos1 inhibitors, |
Source
Source(1):