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4-methyl-1-(2-(1-methyl-1H-benzo[d]imidazol-2-yl)propan-2-yl)-3-phenyl-1H-pyrrol-2(5H)-one ID: ALA2289091
PubChem CID: 76331152
Max Phase: Preclinical
Molecular Formula: C22H23N3O
Molecular Weight: 345.45
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2nc3ccccc3n2C)C1
Standard InChI: InChI=1S/C22H23N3O/c1-15-14-25(20(26)19(15)16-10-6-5-7-11-16)22(2,3)21-23-17-12-8-9-13-18(17)24(21)4/h5-13H,14H2,1-4H3
Standard InChI Key: NUXFGYRUDWZHFZ-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 29 0 0 0 0 0 0 0 0999 V2000
11.2302 -14.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5244 -14.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5235 -15.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4525 -13.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4484 -14.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2243 -14.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7080 -14.2787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2310 -13.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7938 -13.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7427 -15.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0362 -14.6862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3310 -15.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3348 -15.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0495 -16.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7517 -15.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4729 -15.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9373 -13.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7566 -13.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6327 -12.8219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2567 -12.2942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9522 -12.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6725 -12.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6986 -11.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9983 -11.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2808 -11.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8395 -12.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 2 0
5 6 1 0
6 7 1 0
7 8 1 0
8 4 1 0
4 9 1 0
5 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
6 16 2 0
7 2 1 0
2 17 1 0
17 18 2 0
18 21 1 0
20 19 1 0
19 17 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
19 26 1 0
M END 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: 345.45Molecular Weight (Monoisotopic): 345.1841AlogP: 4.12#Rotatable Bonds: 3Polar Surface Area: 38.13Molecular Species: NEUTRALHBA: 3HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.93CX Basic pKa: 4.53CX LogP: 4.02CX LogD: 4.02Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.72Np Likeness Score: -0.56
References 1. IKEGUCHI M, SAWAKI M, YOSHII H, MAEDA K, MORISHIMA Y. (2000) Synthesis and Herbicidal Activity of 1-Arylalkyl-3-pyrrolin-2-one Derivatives, 25 (2): [10.1584/jpestics.25.107 ]