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ID: ALA1329044
Max Phase: Preclinical
Molecular Formula: C12H14N2O2
Molecular Weight: 218.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1Cc2cccc(C(N)=O)c2C1=O
Standard InChI: InChI=1S/C12H14N2O2/c1-2-6-14-7-8-4-3-5-9(11(13)15)10(8)12(14)16/h3-5H,2,6-7H2,1H3,(H2,13,15)
Standard InChI Key: IPJVKKPTQCQECT-UHFFFAOYSA-N
Associated Targets(Human)
LMNA Tbio Prelamin-A/C (36751 Activities)
HTT Tchem Huntingtin (19182 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HEK293 (82097 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)
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PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
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Associated Targets(non-human)
NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Plasmodium falciparum (966862 Activities)
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H9c2 (3506 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 218.26 | Molecular Weight (Monoisotopic): 218.1055 | AlogP: 1.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.25 | CX Basic pKa: | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
| 2. Papeo G, Posteri H, Borghi D, Busel AA, Caprera F, Casale E, Ciomei M, Cirla A, Corti E, D'Anello M, Fasolini M, Forte B, Galvani A, Isacchi A, Khvat A, Krasavin MY, Lupi R, Orsini P, Perego R, Pesenti E, Pezzetta D, Rainoldi S, Riccardi-Sirtori F, Scolaro A, Sola F, Zuccotto F, Felder ER, Donati D, Montagnoli A.. (2015) Discovery of 2-[1-(4,4-Difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide (NMS-P118): A Potent, Orally Available, and Highly Selective PARP-1 Inhibitor for Cancer Therapy., 58 (17): [PMID:26222319] [10.1021/acs.jmedchem.5b00680] |
Source
Source(2):