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SID14722529 ID: ALA1412229
PubChem CID: 3150980
Max Phase: Preclinical
Molecular Formula: C21H30N2O3S
Molecular Weight: 390.55
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc1
Standard InChI: InChI=1S/C21H30N2O3S/c1-17-9-11-20(12-10-17)27(25,26)23-15-5-8-19(16-23)21(24)22-14-13-18-6-3-2-4-7-18/h6,9-12,19H,2-5,7-8,13-16H2,1H3,(H,22,24)
Standard InChI Key: VLERKMADMWCZMO-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
-1.0321 2.9848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 2.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 2.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 2.1598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 0.9223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 3.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 1.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 4.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 4.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 5.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 5.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 5.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8257 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0321 6.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9692 -0.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 -0.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
1 3 2 0
1 5 1 0
1 7 1 0
4 13 2 0
5 8 1 0
5 10 1 0
6 13 1 0
6 19 1 0
7 11 2 0
7 12 1 0
8 9 1 0
9 13 1 0
9 14 1 0
10 15 1 0
11 16 1 0
12 17 2 0
14 15 1 0
16 18 2 0
17 18 1 0
18 20 1 0
19 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
23 25 1 0
24 26 1 0
25 27 1 0
26 27 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
Calculated Properties Molecular Weight: 390.55Molecular Weight (Monoisotopic): 390.1977AlogP: 3.40#Rotatable Bonds: 6Polar Surface Area: 66.48Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.26CX LogD: 3.26Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.76Np Likeness Score: -1.78
References 1. PubChem BioAssay data set,