| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4580622
Max Phase: Preclinical
Molecular Formula: C28H32ClN7O5
Molecular Weight: 582.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(C)=O)n3)c(OC)c2)C1
Standard InChI: InChI=1S/C28H32ClN7O5/c1-4-41-26(38)18-8-7-13-36(16-18)28(39)32-19-11-12-23(24(14-19)40-3)34-27-30-15-20(29)25(35-27)33-22-10-6-5-9-21(22)31-17(2)37/h5-6,9-12,14-15,18H,4,7-8,13,16H2,1-3H3,(H,31,37)(H,32,39)(H2,30,33,34,35)/t18-/m1/s1
Standard InChI Key: JNPSWPUCSHZOLC-GOSISDBHSA-N
Associated Targets(Human)
NCI-H2228 1030 Activities
KARPAS-299 888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HCC78 247 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 |
|---|
HT-29 80576 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: 582.06 | Molecular Weight (Monoisotopic): 581.2153 | AlogP: 5.39 | #Rotatable Bonds: 9 |
| Polar Surface Area: 146.81 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 3.19 | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -1.64 |
References
| 1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X.. (2019) An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects., 27 (20): [PMID:31492532] [10.1016/j.bmc.2019.115051] |
Source
Source(1):