| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4442569
Max Phase: Preclinical
Molecular Formula: C22H22N4O2S
Molecular Weight: 406.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2csc(Cn3nc(CC(O)CN)c4ccccc4c3=O)n2)cc1
Standard InChI: InChI=1S/C22H22N4O2S/c1-14-6-8-15(9-7-14)20-13-29-21(24-20)12-26-22(28)18-5-3-2-4-17(18)19(25-26)10-16(27)11-23/h2-9,13,16,27H,10-12,23H2,1H3
Standard InChI Key: NVFIIJWVYVQPNF-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1975 4994 Activities
NCI-H226 44470 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H1373 66 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Connector enhancer of kinase suppressor of ras 1 225 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 406.51 | Molecular Weight (Monoisotopic): 406.1463 | AlogP: 2.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.03 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.43 | CX LogP: 2.74 | CX LogD: 0.75 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -1.36 |
References
| 1. (2018) Methods and compositions for inhibiting cnksr1, |
Source
Source(1):