ID: ALA1213066
Chembl Id: CHEMBL1213066
PubChem CID: 25105710
Max Phase: Preclinical
Molecular Formula: C19H20Br2N4O3
Molecular Weight: 512.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc(Br)c(Br)o1
Standard InChI: InChI=1S/C19H20Br2N4O3/c20-13-11-16(28-17(13)21)18(26)22-7-10-24-8-5-12(6-9-24)25-15-4-2-1-3-14(15)23-19(25)27/h1-4,11-12H,5-10H2,(H,22,26)(H,23,27)
Standard InChI Key: FQFFYVYBFUVPGG-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: 512.20 | Molecular Weight (Monoisotopic): 509.9902 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.83 | CX Basic pKa: 6.53 | CX LogP: 2.39 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | 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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