ID: ALA1213098
Chembl Id: CHEMBL1213098
PubChem CID: 21428971
Max Phase: Preclinical
Molecular Formula: C22H26N4O3
Molecular Weight: 394.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)NCCN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
Standard InChI: InChI=1S/C22H26N4O3/c1-29-18-8-6-16(7-9-18)21(27)23-12-15-25-13-10-17(11-14-25)26-20-5-3-2-4-19(20)24-22(26)28/h2-9,17H,10-15H2,1H3,(H,23,27)(H,24,28)
Standard InChI Key: XVQGXYKRBOLGFX-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 394.48 | Molecular Weight (Monoisotopic): 394.2005 | AlogP: 2.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.90 | CX Basic pKa: 6.85 | CX LogP: 1.94 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.45 |
| 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] |
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