ID: ALA1213143
Chembl Id: CHEMBL1213143
PubChem CID: 25105709
Max Phase: Preclinical
Molecular Formula: C19H23N5O2
Molecular Weight: 353.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc[nH]1
Standard InChI: InChI=1S/C19H23N5O2/c25-18(16-5-3-9-20-16)21-10-13-23-11-7-14(8-12-23)24-17-6-2-1-4-15(17)22-19(24)26/h1-6,9,14,20H,7-8,10-13H2,(H,21,25)(H,22,26)
Standard InChI Key: XDFGIRYIOADGQC-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: 353.43 | Molecular Weight (Monoisotopic): 353.1852 | AlogP: 1.72 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.90 | CX Basic pKa: 6.85 | CX LogP: 1.09 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.52 |
| 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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