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(S)-N1-(3-carbamoylphenyl)-N4-(6-(isopropylamino)-5-(2-methyl-5-nitrophenylsulfonamido)-6-oxohexyl)succinamide ID: ALA5181342
Chembl Id: CHEMBL5181342
PubChem CID: 168274757
Max Phase: Preclinical
Molecular Formula: C27H36N6O8S
Molecular Weight: 604.69
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H](CCCCNC(=O)CCC(=O)Nc1cccc(C(N)=O)c1)C(=O)NC(C)C
Standard InChI: InChI=1S/C27H36N6O8S/c1-17(2)30-27(37)22(32-42(40,41)23-16-21(33(38)39)11-10-18(23)3)9-4-5-14-29-24(34)12-13-25(35)31-20-8-6-7-19(15-20)26(28)36/h6-8,10-11,15-17,22,32H,4-5,9,12-14H2,1-3H3,(H2,28,36)(H,29,34)(H,30,37)(H,31,35)/t22-/m0/s1
Standard InChI Key: XVFOQFGGSQKKLQ-QFIPXVFZSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 604.69Molecular Weight (Monoisotopic): 604.2315AlogP: 1.88#Rotatable Bonds: 16Polar Surface Area: 219.70Molecular Species: NEUTRALHBA: 8HBD: 5#RO5 Violations: 1HBA (Lipinski): 14HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 9.62CX Basic pKa: ┄CX LogP: 1.29CX LogD: 1.29Aromatic Rings: 2Heavy Atoms: 42QED Weighted: 0.11Np Likeness Score: -1.54
References 1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O.. (2022) Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules., 65 (11.0): [PMID:35608571 ] [10.1021/acs.jmedchem.2c00281 ]