ID: ALA204250
Chembl Id: CHEMBL204250
PubChem CID: 9921681
Max Phase: Preclinical
Molecular Formula: C17H12N2O2
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=O)c2c1c1c(c3[nH]c4ccccc4c23)CCC1
Standard InChI: InChI=1S/C17H12N2O2/c20-16-13-8-5-3-6-9(8)15-12(14(13)17(21)19-16)10-4-1-2-7-11(10)18-15/h1-2,4,7,18H,3,5-6H2,(H,19,20,21)
Standard InChI Key: UYZYLAFMPDNCIK-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 276.30 | Molecular Weight (Monoisotopic): 276.0899 | AlogP: 2.69 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 61.96 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.27 | CX Basic pKa: ┄ | CX LogP: 2.82 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: 0.47 |
| 1. Tao M, Park CH, Bihovsky R, Wells GJ, Husten J, Ator MA, Hudkins RL.. (2006) Synthesis and structure-activity relationships of novel poly(ADP-ribose) polymerase-1 inhibitors., 16 (4): [PMID:16290935] [10.1016/j.bmcl.2005.10.099] |
| 2. Wells GJ, Bihovsky R, Hudkins RL, Ator MA, Husten J.. (2006) Synthesis and structure-activity relationships of novel pyrrolocarbazole lactam analogs as potent and cell-permeable inhibitors of poly(ADP-ribose)polymerase-1 (PARP-1)., 16 (5): [PMID:16359865] [10.1016/j.bmcl.2005.11.086] |
| 3. Dunn D, Husten J, Ator MA, Chatterjee S.. (2007) Novel poly(ADP-ribose) polymerase-1 inhibitors., 17 (2): [PMID:17074482] [10.1016/j.bmcl.2006.10.010] |
| 4. Guggenheim ER, Ondrus AE, Movassaghi M, Lippard SJ.. (2008) Poly(ADP-ribose) polymerase-1 activity facilitates the dissociation of nuclear proteins from platinum-modified DNA., 16 (23): [PMID:18977144] [10.1016/j.bmc.2008.09.074] |
| 5. Dunn D, Husten J, Ator MA, Chatterjee S.. (2012) Novel poly(ADP-ribose) polymerase-1 inhibitors., 22 (1): [PMID:22153339] [10.1016/j.bmcl.2011.11.032] |
Source(1):
