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NA ID: ALA4878076
PubChem CID: 102126976
Max Phase: Preclinical
Molecular Formula: C38H50N6O6
Molecular Weight: 686.85
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CN1CCCNC(=O)CC2(CCCCC2)CC(=O)NCCCN(C)CCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCC1)C4=O
Standard InChI: InChI=1S/C38H50N6O6/c1-41-18-6-16-39-30(45)24-38(14-4-3-5-15-38)25-31(46)40-17-7-19-42(2)21-9-23-44-36(49)28-12-10-26-32-27(11-13-29(33(28)32)37(44)50)35(48)43(34(26)47)22-8-20-41/h10-13H,3-9,14-25H2,1-2H3,(H,39,45)(H,40,46)
Standard InChI Key: GQRCRRQQZOMLPW-UHFFFAOYSA-N
Molfile:
RDKit 2D
50 55 0 0 0 0 0 0 0 0999 V2000
28.0528 -6.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8369 -6.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4061 -6.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2007 -5.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4124 -5.4188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8377 -5.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4232 -4.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8255 -4.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1244 -3.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4261 -5.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7296 -5.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7304 -6.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1244 -5.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5074 -6.3524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5014 -5.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8096 -5.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1264 -6.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4334 -6.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4390 -7.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1362 -7.9639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.8293 -7.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8252 -6.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5342 -3.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7178 -3.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7378 -7.9757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5353 -7.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1244 -3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8280 -2.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5315 -3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2351 -2.7116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9428 -3.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2351 -1.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9428 -3.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6464 -4.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6464 -5.1508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.3500 -5.5594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3500 -6.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0536 -5.1508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0536 -7.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3500 -7.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6464 -7.5900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3500 -8.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.6464 -9.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1408 -8.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8467 -9.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5150 -8.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0399 -9.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.0358 -10.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5434 -8.8488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6454 -10.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
7 10 1 0
7 9 1 0
16 8 1 0
8 9 1 0
13 10 2 0
10 11 1 0
11 12 2 0
12 18 1 0
13 17 1 0
22 14 2 0
14 15 1 0
15 16 2 0
16 13 1 0
17 18 2 0
17 22 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
8 23 2 0
7 24 2 0
19 25 2 0
21 26 2 0
9 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
36 38 2 0
37 1 1 0
1 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 50 1 0
20 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
48 50 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 686.85Molecular Weight (Monoisotopic): 686.3792AlogP: 3.43#Rotatable Bonds: ┄Polar Surface Area: 139.44Molecular Species: BASEHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 9.61CX LogP: 1.12CX LogD: -2.69Aromatic Rings: 2Heavy Atoms: 50QED Weighted: 0.40Np Likeness Score: -0.05
References 1. Fukuda H, Sato S, Zou T, Higashi S, Takahashi O, Habu M, Sasaguri M, Tominaga K, Takenaka S, Takeuchi H.. (2021) Substituent effects of cyclic naphthalene diimide on G-quadruplex binding and the inhibition of cancer cell growth., 50 [PMID:34400300 ] [10.1016/j.bmcl.2021.128323 ]