ID: ALA1213325
Chembl Id: CHEMBL1213325
Cas Number: 1130067-07-0
PubChem CID: 25105696
Max Phase: Preclinical
Molecular Formula: C22H34N4O2
Molecular Weight: 386.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC(=O)NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
Standard InChI: InChI=1S/C22H34N4O2/c1-2-3-4-5-6-11-21(27)23-14-17-25-15-12-18(13-16-25)26-20-10-8-7-9-19(20)24-22(26)28/h7-10,18H,2-6,11-17H2,1H3,(H,23,27)(H,24,28)
Standard InChI Key: NZIDKBFZBCJNNI-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: 386.54 | Molecular Weight (Monoisotopic): 386.2682 | AlogP: 3.44 | #Rotatable Bonds: 10 |
| 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: 6.95 | CX LogP: 3.16 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -1.22 |
| 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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