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SID49737065 ID: ALA1306880
PubChem CID: 2996108
Max Phase: Preclinical
Molecular Formula: C23H19N3O3
Molecular Weight: 385.42
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O)c1ccccc1
Standard InChI: InChI=1S/C23H19N3O3/c1-15(17-7-3-2-4-8-17)25-21(27)18-9-10-19-20(12-18)23(29)26(22(19)28)14-16-6-5-11-24-13-16/h2-13,15H,14H2,1H3,(H,25,27)
Standard InChI Key: RDOHRVVUSJPOHV-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
-1.6080 0.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 3.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 1.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8380 2.0024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 0.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 4.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5685 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 1.3350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3531 2.6699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1460 2.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 2.0024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8605 2.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 2.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -0.0601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 3.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 2.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3130 3.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9005 4.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -1.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 0.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0039 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -2.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 -2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0
2 10 2 0
3 16 2 0
4 9 1 0
4 10 1 0
4 14 1 0
5 16 1 0
5 18 1 0
6 19 2 0
6 23 1 0
7 8 1 0
7 9 1 0
7 11 2 0
8 10 1 0
8 13 2 0
11 12 1 0
12 15 2 0
12 16 1 0
13 15 1 0
14 17 1 0
17 19 1 0
17 20 2 0
18 21 1 0
18 26 1 0
20 22 1 0
21 24 2 0
21 25 1 0
22 23 2 0
24 27 1 0
25 28 2 0
27 29 2 0
28 29 1 0
M END Associated Targets(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
Calculated Properties Molecular Weight: 385.42Molecular Weight (Monoisotopic): 385.1426AlogP: 3.37#Rotatable Bonds: 5Polar Surface Area: 79.37Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.93CX Basic pKa: 4.81CX LogP: 2.64CX LogD: 2.64Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.68Np Likeness Score: -1.39
References 1. PubChem BioAssay data set,