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3-(2-ethoxy-5-methoxyphenyl)-2-oxo-3-(4-(pyridin-4-yl)piperazin-1-yl)-1-(quinolin-8-ylsulfonyl)indoline-5-carbonitrile ID: ALA4289740
PubChem CID: 25059334
Max Phase: Preclinical
Molecular Formula: C36H32N6O5S
Molecular Weight: 660.76
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2cccc3cccnc23)c2ccc(C#N)cc21
Standard InChI: InChI=1S/C36H32N6O5S/c1-3-47-32-12-10-28(46-2)23-30(32)36(41-20-18-40(19-21-41)27-13-16-38-17-14-27)29-22-25(24-37)9-11-31(29)42(35(36)43)48(44,45)33-8-4-6-26-7-5-15-39-34(26)33/h4-17,22-23H,3,18-21H2,1-2H3
Standard InChI Key: KSMVBENPNMJAKN-UHFFFAOYSA-N
Molfile:
RDKit 2D
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21.2086 -18.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7519 -17.7809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4941 -17.0069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 660.76Molecular Weight (Monoisotopic): 660.2155AlogP: 4.71#Rotatable Bonds: 8Polar Surface Area: 128.96Molecular Species: BASEHBA: 10HBD: ┄#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 8.70CX LogP: 4.54CX LogD: 3.71Aromatic Rings: 5Heavy Atoms: 48QED Weighted: 0.23Np Likeness Score: -1.11
References 1. Geneste H, Bhowmik S, van Gaalen MM, Hornberger W, Hutchins CW, Netz A, Oost T, Unger L.. (2018) Novel, potent, selective and brain penetrant vasopressin 1b receptor antagonists., 28 (19): [PMID:30098866 ] [10.1016/j.bmcl.2018.07.043 ]