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SID49723999 ID: ALA1381252
PubChem CID: 1254878
Max Phase: Preclinical
Molecular Formula: C24H21N3O3
Molecular Weight: 399.45
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C)c(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c(C)c1
Standard InChI: InChI=1S/C24H21N3O3/c1-14-9-15(2)21(16(3)10-14)26-22(28)18-6-7-19-20(11-18)24(30)27(23(19)29)13-17-5-4-8-25-12-17/h4-12H,13H2,1-3H3,(H,26,28)
Standard InChI Key: XQIFDAWKYQJCME-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
-2.3744 -0.1396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 2.7645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 -0.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6043 1.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 3.4559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1194 1.9799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2376 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4293 2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 2.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6665 -0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0793 2.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9520 1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6668 3.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 -0.7500 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 21 2 0
6 29 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 21 1 0
17 22 2 0
18 19 2 0
18 20 1 0
19 23 1 0
19 27 1 0
20 24 2 0
20 28 1 0
22 26 1 0
23 25 2 0
24 25 1 0
25 30 1 0
26 29 2 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
Calculated Properties Molecular Weight: 399.45Molecular Weight (Monoisotopic): 399.1583AlogP: 4.06#Rotatable Bonds: 4Polar Surface Area: 79.37Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 4.81CX LogP: 4.06CX LogD: 4.06Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.67Np Likeness Score: -1.46
References 1. PubChem BioAssay data set,