| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278135
Max Phase: Preclinical
Molecular Formula: C22H29N5O3
Molecular Weight: 411.51
Associated Items:
Representations
Canonical SMILES: CC/C(=N/NC(=O)c1ccnc(NCCN2CCOCC2)c1)c1ccc(C)cc1O
Standard InChI: InChI=1S/C22H29N5O3/c1-3-19(18-5-4-16(2)14-20(18)28)25-26-22(29)17-6-7-23-21(15-17)24-8-9-27-10-12-30-13-11-27/h4-7,14-15,28H,3,8-13H2,1-2H3,(H,23,24)(H,26,29)/b25-19-
Standard InChI Key: VCUABTLJNPWFFN-PLRJNAJWSA-N
Associated Targets(Human)
DLD-1 17511 Activities
SW480 6023 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: | 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: 411.51 | Molecular Weight (Monoisotopic): 411.2270 | AlogP: 2.38 | #Rotatable Bonds: 8 |
| Polar Surface Area: 99.08 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 6.37 | CX LogP: 2.37 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.56 |
References
| 1. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source
Source(1):