ID: ALA1213142
Chembl Id: CHEMBL1213142
PubChem CID: 25105702
Max Phase: Preclinical
Molecular Formula: C23H26N4O2
Molecular Weight: 390.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=Cc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
Standard InChI: InChI=1S/C23H26N4O2/c1-2-17-7-9-18(10-8-17)22(28)24-13-16-26-14-11-19(12-15-26)27-21-6-4-3-5-20(21)25-23(27)29/h2-10,19H,1,11-16H2,(H,24,28)(H,25,29)
Standard InChI Key: RXEMEYIKURNJLE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 390.49 | Molecular Weight (Monoisotopic): 390.2056 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.90 | CX Basic pKa: 6.85 | CX LogP: 2.83 | CX LogD: 2.72 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.30 |
| 1. Scott SA, Selvy PE, Buck JR, Cho HP, Criswell TL, Thomas AL, Armstrong MD, Arteaga CL, Lindsley CW, Brown HA.. (2009) Design of isoform-selective phospholipase D inhibitors that modulate cancer cell invasiveness., 5 (2): [PMID:19136975] [10.1038/nchembio.140] |
Source(1):
