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12-((1-((2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-1,2,3-triazol-4-yl)methyl)-7,13-dioxo-12,13-dihydro-7H-indolo[3,2-j]phenanthridine 5-oxide ID: ALA5209290
PubChem CID: 168295514
Max Phase: Preclinical
Molecular Formula: C27H21N5O6
Molecular Weight: 511.49
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C1c2c[n+]([O-])c3ccccc3c2C(=O)c2c1c1ccccc1n2Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)nn1
Standard InChI: InChI=1S/C27H21N5O6/c33-13-21-20(34)9-22(38-21)31-11-14(28-29-31)10-30-18-7-3-1-5-15(18)24-25(30)27(36)23-16-6-2-4-8-19(16)32(37)12-17(23)26(24)35/h1-8,11-12,20-22,33-34H,9-10,13H2/t20-,21+,22-/m0/s1
Standard InChI Key: NOMNMLFGSPUVNX-BDTNDASRSA-N
Molfile:
RDKit 2D
38 44 0 0 0 0 0 0 0 0999 V2000
0.5041 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3163 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 1.0492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 1.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 2.5415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 2.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 2.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 3.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3547 3.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8397 2.5565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6601 2.6427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1450 1.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3010 2.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8161 3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9956 3.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5108 4.0637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 4.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 3.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 3.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5876 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0421 -1.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 -1.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 -0.9372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9857 -0.2023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 -2.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4716 -2.9585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9208 -3.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7174 -3.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 -2.6131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7072 -4.4475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3010 -4.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -4.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
3 1 1 0
3 4 1 0
5 4 1 0
6 5 1 0
7 6 2 0
8 7 1 0
9 8 2 0
5 10 2 0
10 9 1 0
11 3 2 0
10 11 1 0
11 12 1 0
13 12 1 0
1 14 1 0
14 13 2 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
20 19 1 0
15 20 2 0
20 21 1 0
21 22 1 0
13 23 1 0
21 23 2 0
12 24 2 0
4 25 1 0
25 26 1 0
27 26 2 0
27 28 1 0
28 29 1 0
29 30 2 0
30 26 1 0
31 28 1 6
32 31 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 31 1 0
33 36 1 6
34 37 1 1
37 38 1 0
M CHG 2 21 1 22 -1
M END Associated Targets(Human) Associated Targets(non-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: 511.49Molecular Weight (Monoisotopic): 511.1492AlogP: 1.48#Rotatable Bonds: 4Polar Surface Area: 146.41Molecular Species: NEUTRALHBA: 10HBD: 2#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.88CX Basic pKa: 2.10CX LogP: 1.19CX LogD: 1.19Aromatic Rings: 5Heavy Atoms: 38QED Weighted: 0.27Np Likeness Score: 0.34
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 ]