The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
N1,N4-Bis(3-(2-(7-chloro-1H-indol-3-yl)-2-oxoacetamido)propyl)butane-1,4-diaminium 2,2,2-trifluoroacetate ID: ALA4518118
PubChem CID: 155541318
Max Phase: Preclinical
Molecular Formula: C34H36Cl2F6N6O8
Molecular Weight: 613.55
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: O=C(NCCCNCCCCNCCCNC(=O)C(=O)c1c[nH]c2c(Cl)cccc12)C(=O)c1c[nH]c2c(Cl)cccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C30H34Cl2N6O4.2C2HF3O2/c31-23-9-3-7-19-21(17-37-25(19)23)27(39)29(41)35-15-5-13-33-11-1-2-12-34-14-6-16-36-30(42)28(40)22-18-38-26-20(22)8-4-10-24(26)32;2*3-2(4,5)1(6)7/h3-4,7-10,17-18,33-34,37-38H,1-2,5-6,11-16H2,(H,35,41)(H,36,42);2*(H,6,7)
Standard InChI Key: SKTPTZGUIMTJDD-UHFFFAOYSA-N
Molfile:
RDKit 2D
56 57 0 0 0 0 0 0 0 0999 V2000
11.9566 -14.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6643 -13.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2489 -13.6529 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.9566 -14.8787 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.2467 -14.4659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13.3720 -14.0615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6643 -12.8357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 -11.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3047 -12.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0105 -11.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7162 -12.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4220 -11.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1277 -11.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8335 -11.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5392 -11.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2450 -11.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9507 -11.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6565 -11.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3623 -11.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0680 -11.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7738 -11.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4795 -11.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1853 -11.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3065 -12.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 -10.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5064 -10.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 -10.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -11.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3070 -11.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5145 -11.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 -12.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 -12.8751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6063 -12.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8917 -11.5664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6007 -11.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3071 -11.5618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0161 -11.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6033 -12.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3045 -10.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1028 -12.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9027 -12.9440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7602 -11.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3042 -12.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0981 -12.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3490 -11.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8000 -10.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0082 -10.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 -10.8936 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
19.6452 -12.6721 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.5004 -14.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2081 -13.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 -13.7478 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5004 -14.9736 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
5.7905 -14.5609 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9158 -14.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2081 -12.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 3 1 0
1 4 1 0
1 5 1 0
2 6 1 0
2 7 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
9 24 2 0
10 25 2 0
8 26 2 0
26 27 1 0
27 29 1 0
28 8 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 28 1 0
23 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
35 38 2 0
36 39 2 0
37 40 2 0
40 41 1 0
41 43 1 0
42 37 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 42 1 0
30 48 1 0
44 49 1 0
50 51 1 0
50 52 1 0
50 53 1 0
50 54 1 0
51 55 1 0
51 56 2 0
M END Associated Targets(Human) Associated Targets(non-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: 613.55Molecular Weight (Monoisotopic): 612.2019AlogP: 3.99#Rotatable Bonds: 17Polar Surface Area: 147.98Molecular Species: BASEHBA: 6HBD: 6#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.06CX Basic pKa: 10.53CX LogP: 2.44CX LogD: -2.56Aromatic Rings: 4Heavy Atoms: 42QED Weighted: 0.06Np Likeness Score: -0.42
References 1. Cadelis MM, Pike EIW, Kang W, Wu Z, Bourguet-Kondracki ML, Blanchet M, Vidal N, Brunel JM, Copp BR.. (2019) Exploration of the antibiotic potentiating activity of indolglyoxylpolyamines., 183 [PMID:31550659 ] [10.1016/j.ejmech.2019.111708 ]
