| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4464802
Max Phase: Preclinical
Molecular Formula: C29H35F3N4O4
Molecular Weight: 560.62
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)CCO)CC1
Standard InChI: InChI=1S/C29H35F3N4O4/c1-17(20-6-5-7-21(14-20)29(30,31)32)33-26-22-15-23(25(40-4)16-24(22)34-18(2)35-26)28(39)10-8-19(9-11-28)27(38)36(3)12-13-37/h5-7,14-17,19,37,39H,8-13H2,1-4H3,(H,33,34,35)/t17-,19-,28+/m1/s1
Standard InChI Key: YZUFLYRBRUIFTH-YPQLRWHESA-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: 560.62 | Molecular Weight (Monoisotopic): 560.2610 | AlogP: 4.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 6.23 | CX LogP: 3.94 | CX LogD: 3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.36 | Np Likeness Score: -0.88 |
References
| 1. (2018) Novel benzylamino substituted quinazolines and derivatives as sos1 inhibitors, |
Source
Source(1):