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SID124881900 ID: ALA283206
Cas Number: 131513-18-3
PubChem CID: 5689
Product Number: H614258, Order Now?
Max Phase: Preclinical
Molecular Formula: C27H26N2O3
Molecular Weight: 426.52
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1C(CN1CCOCC1)CO3
Standard InChI: InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3
Standard InChI Key: HQVHOQAKMCMIIM-UHFFFAOYSA-N
Molfile:
RDKit 2D
32 37 0 0 0 0 0 0 0 0999 V2000
10.0922 -8.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0907 -9.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8008 -9.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8039 -8.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5167 -8.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5165 -9.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2285 -9.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9408 -9.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9465 -8.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2309 -8.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2216 -10.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5076 -10.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9323 -10.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7580 -11.7094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0410 -12.1175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0405 -12.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7588 -13.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4715 -12.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4695 -12.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1811 -13.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8992 -12.9449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8971 -12.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1821 -11.7081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6156 -11.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6226 -10.8850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3361 -10.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3349 -9.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6204 -9.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9113 -9.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9082 -10.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0075 -10.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0075 -10.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7 1 0
18 14 2 0
1 2 2 0
14 15 1 0
7 8 2 0
15 16 2 0
5 4 2 0
16 17 1 0
17 19 2 0
18 19 1 0
8 9 1 0
4 1 1 0
9 10 2 0
10 5 1 0
7 11 1 0
18 23 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
2 3 1 0
22 24 1 0
11 12 2 0
24 25 1 0
25 26 1 0
5 6 1 0
11 13 1 0
13 14 1 0
3 6 2 0
23 31 1 0
25 30 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
31 13 2 0
31 32 1 0
M END Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 426.52Molecular Weight (Monoisotopic): 426.1943AlogP: 4.60#Rotatable Bonds: 4Polar Surface Area: 43.70Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.35CX LogP: 4.47CX LogD: 4.44Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.45Np Likeness Score: -0.43
References 1. PubChem BioAssay data set,