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12-(4-(4-Methylpiperazin-1-yl)butyl)-7,13-dioxo-12,13-dihydro-7H-indolo[3,2-j]phenanthridine 5-Oxide ID: ALA5201777
PubChem CID: 168292109
Max Phase: Preclinical
Molecular Formula: C28H28N4O3
Molecular Weight: 468.56
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCN(CCCCn2c3c(c4ccccc42)C(=O)c2c[n+]([O-])c4ccccc4c2C3=O)CC1
Standard InChI: InChI=1S/C28H28N4O3/c1-29-14-16-30(17-15-29)12-6-7-13-31-22-10-4-2-8-19(22)25-26(31)28(34)24-20-9-3-5-11-23(20)32(35)18-21(24)27(25)33/h2-5,8-11,18H,6-7,12-17H2,1H3
Standard InChI Key: HFFXLSRLYVSWTQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
35 40 0 0 0 0 0 0 0 0999 V2000
-3.1569 1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4423 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7304 0.9959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 0.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1569 0.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 0.7410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 2.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 1.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 2.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 2.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6956 2.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 1.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 3.6674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 3.7539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8507 3.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5198 2.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6678 3.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1569 2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8293 1.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0108 1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0649 -0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2785 -1.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 0.7801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 4.4684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 -1.2802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 -2.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 -2.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 -3.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -3.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 -3.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7056 -2.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -4.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 1 0
4 3 2 0
5 4 1 0
1 6 1 0
6 5 2 0
4 7 1 0
3 8 1 0
8 9 2 0
9 7 1 0
8 10 1 0
11 10 1 0
12 11 2 0
13 12 1 0
9 13 1 0
11 14 1 0
15 14 2 0
16 15 1 0
17 16 2 0
12 17 1 0
16 18 1 0
19 18 2 0
20 19 1 0
21 20 2 0
17 21 1 0
7 22 1 0
22 23 1 0
23 24 1 0
13 25 2 0
10 26 2 0
15 27 1 0
24 28 1 0
28 29 1 0
30 29 1 0
31 30 1 0
32 31 1 0
33 32 1 0
34 33 1 0
29 34 1 0
32 35 1 0
M CHG 2 15 1 27 -1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 468.56Molecular Weight (Monoisotopic): 468.2161AlogP: 3.23#Rotatable Bonds: 5Polar Surface Area: 72.49Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 7.88CX LogP: 2.66CX LogD: 2.06Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.23Np Likeness Score: -0.12
References 1. Yang X, Wang ZP, Xiang S, Wang D, Zhao Y, Luo D, Qiu Y, Huang C, Guo J, Dai Y, Zhang SL, He Y.. (2022) Optimization of the Natural Product Calothrixin A to Discover Novel Dual Topoisomerase I and II Inhibitors with Improved Anticancer Activity., 65 (11.0): [PMID:35612499 ] [10.1021/acs.jmedchem.2c00615 ]