ID: ALA1213274
Chembl Id: CHEMBL1213274
PubChem CID: 25105714
Max Phase: Preclinical
Molecular Formula: C23H25F3N4O2
Molecular Weight: 446.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C23H25F3N4O2/c24-23(25,26)18-8-6-17(7-9-18)20(31)27-12-15-29-13-10-22(11-14-29)21(32)28-16-30(22)19-4-2-1-3-5-19/h1-9H,10-16H2,(H,27,31)(H,28,32)
Standard InChI Key: PFPXIIGXRXHJNO-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: 446.47 | Molecular Weight (Monoisotopic): 446.1930 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.77 | CX Basic pKa: 7.76 | CX LogP: 2.92 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.74 | Np Likeness Score: -1.13 |
| 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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