| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2403079
Max Phase: Preclinical
Molecular Formula: C25H27BrN6O
Molecular Weight: 507.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)[C@@H](C)C1
Standard InChI: InChI=1S/C25H27BrN6O/c1-17-16-32(12-11-31(17)2)22-8-7-20(14-23(22)33-3)29-25-28-15-21(26)24(30-25)19-6-4-5-18(13-19)9-10-27/h4-8,13-15,17H,9,11-12,16H2,1-3H3,(H,28,29,30)/t17-/m0/s1
Standard InChI Key: AHQWIBJDMASYON-KRWDZBQOSA-N
Associated Targets(Human)
Serine/threonine-protein kinase Aurora-A 10240 Activities
Serine/threonine-protein kinase Chk1 6846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vascular endothelial growth factor receptor 3 3216 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase receptor FLT3 13481 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Vascular endothelial growth factor receptor 1 6262 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase JAK3 8349 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase JAK2 12915 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Tyrosine-protein kinase JAK1 8569 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW48 312 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
COLO 205 50209 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW480 6023 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCT-15 51914 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PC-3 62116 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
T47D 39041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BT-474 2113 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NCI-H441 233 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Serine/threonine-protein kinase PAK 1 2601 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: Small molecule | 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: 507.44 | Molecular Weight (Monoisotopic): 506.1430 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 7.81 | CX LogP: 4.88 | CX LogD: 4.33 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -1.39 |
References
| 1. Xu Y, Foulks JM, Clifford A, Brenning B, Lai S, Luo B, Parnell KM, Merx S, McCullar MV, Kanner SB, Ho KK.. (2013) Synthesis and structure-activity relationship of 2-arylamino-4-aryl-pyrimidines as potent PAK1 inhibitors., 23 (14): [PMID:23756368] [10.1016/j.bmcl.2013.05.059] |
Source
Source(1):