| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4521039
Max Phase: Preclinical
Molecular Formula: C30H37F3N4O4
Molecular Weight: 574.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1[C@]1(O)CC[C@H](C(=O)N(C)C[C@H](C)O)CC1
Standard InChI: InChI=1S/C30H37F3N4O4/c1-17(38)16-37(4)28(39)20-9-11-29(40,12-10-20)24-14-23-25(15-26(24)41-5)35-19(3)36-27(23)34-18(2)21-7-6-8-22(13-21)30(31,32)33/h6-8,13-15,17-18,20,38,40H,9-12,16H2,1-5H3,(H,34,35,36)/t17-,18+,20-,29-/m0/s1
Standard InChI Key: QTXKYEVXRPIQGC-BUGZRNDGSA-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: 574.64 | Molecular Weight (Monoisotopic): 574.2767 | AlogP: 5.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 6.23 | CX LogP: 4.35 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.33 | Np Likeness Score: -0.81 |
References
| 1. (2018) Novel benzylamino substituted quinazolines and derivatives as sos1 inhibitors, |
Source
Source(1):