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SID24789196 ID: ALA1443862
PubChem CID: 1308800
Max Phase: Preclinical
Molecular Formula: C20H19N3O6
Molecular Weight: 397.39
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1
Standard InChI: InChI=1S/C20H19N3O6/c24-19(21-15-3-6-17-18(11-15)29-12-28-17)13-7-9-22(10-8-13)20(25)14-1-4-16(5-2-14)23(26)27/h1-6,11,13H,7-10,12H2,(H,21,24)
Standard InChI Key: VCSTWVHUSOEEKW-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 32 0 0 0 0 0 0 0 0999 V2000
-7.0421 3.5199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 4.8548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 1.2999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 2.1249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 -2.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 -2.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 1.2999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 3.3624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 -2.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2574 3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2574 4.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 3.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5430 3.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 0.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5430 5.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 4.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 0.8874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 2.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3996 1.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 2.5374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5270 4.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 -0.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2562 -1.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 -1.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0
1 24 1 0
2 11 1 0
2 24 1 0
3 14 2 0
4 17 2 0
5 9 1 0
6 9 2 0
7 14 1 0
7 20 1 0
7 21 1 0
8 12 1 0
8 17 1 0
9 27 1 0
10 11 1 0
10 13 2 0
11 18 2 0
12 13 1 0
12 19 2 0
14 16 1 0
15 17 1 0
15 22 1 0
15 23 1 0
16 25 2 0
16 26 1 0
18 19 1 0
20 22 1 0
21 23 1 0
25 28 1 0
26 29 2 0
27 28 2 0
27 29 1 0
M CHG 2 5 -1 9 1
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: 397.39Molecular Weight (Monoisotopic): 397.1274AlogP: 2.81#Rotatable Bonds: 4Polar Surface Area: 111.01Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.71CX Basic pKa: ┄CX LogP: 2.34CX LogD: 2.34Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.63Np Likeness Score: -1.74
References 1. PubChem BioAssay data set,