ID: ALA1213140
Chembl Id: CHEMBL1213140
PubChem CID: 25105701
Max Phase: Preclinical
Molecular Formula: C22H26N4O2
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)NCCN2CCC(n3c(O)nc4ccccc43)CC2)cc1
Standard InChI: InChI=1S/C22H26N4O2/c1-16-6-8-17(9-7-16)21(27)23-12-15-25-13-10-18(11-14-25)26-20-5-3-2-4-19(20)24-22(26)28/h2-9,18H,10-15H2,1H3,(H,23,27)(H,24,28)
Standard InChI Key: MGJVXHJJLUSUHL-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: 378.48 | Molecular Weight (Monoisotopic): 378.2056 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.39 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.66 | CX Basic pKa: 8.05 | CX LogP: 3.28 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.56 |
| 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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