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.
(R)-N-(3-amino-4-(5-(5-(5-(5-(3-(dimethylamino)propylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylcarbamoyl)-1-methyl-1H-pyrrol-3-ylamino)-4-oxobutyl)-1-methyl-4-(1-methyl-4-(1-methyl-4-(1-methyl-1H-imidazole-2-carboxamido)-1H-pyrrole-2-carboxamido)-1H-imidazole-2-carboxamido)-1H-imidazole-2-carboxamide ID: ALA4482914
PubChem CID: 155539757
Max Phase: Preclinical
Molecular Formula: C54H66N22O9
Molecular Weight: 1167.27
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
Standard InChI: InChI=1S/C54H66N22O9/c1-68(2)16-11-13-57-47(78)36-18-31(24-70(36)4)60-49(80)38-20-33(26-72(38)6)62-50(81)39-21-32(25-73(39)7)61-48(79)37-19-30(23-71(37)5)59-46(77)35(55)12-14-58-52(83)44-64-42(29-75(44)9)67-54(85)45-65-41(28-76(45)10)66-51(82)40-22-34(27-74(40)8)63-53(84)43-56-15-17-69(43)3/h15,17-29,35H,11-14,16,55H2,1-10H3,(H,57,78)(H,58,83)(H,59,77)(H,60,80)(H,61,79)(H,62,81)(H,63,84)(H,66,82)(H,67,85)/t35-/m1/s1
Standard InChI Key: WTAASGJRAINIDC-PGUFJCEWSA-N
Molfile:
RDKit 2D
85 92 0 0 0 0 0 0 0 0999 V2000
12.7889 -18.2145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4491 -17.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1903 -16.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3731 -16.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1232 -17.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7936 -19.0317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6665 -16.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.4798 -16.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9560 -15.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8167 -17.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7706 -15.7000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0184 -14.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3543 -14.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6962 -14.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2553 -16.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3492 -13.6278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.0544 -13.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0493 -12.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7646 -13.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3479 -17.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7366 -17.4561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1837 -18.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9613 -17.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3501 -17.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5747 -17.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9635 -16.8876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1881 -17.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1276 -16.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7027 -11.9118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4454 -11.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6281 -11.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3806 -11.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4821 -12.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1437 -10.4832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4713 -9.7345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9869 -9.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2835 -9.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2335 -8.2985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5694 -7.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9112 -8.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1687 -9.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0090 -8.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1324 -8.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9574 -7.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1787 -7.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5612 -6.7103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0037 -6.2152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2249 -5.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5749 -7.5641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0499 -5.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2711 -4.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0961 -4.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6673 -5.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6414 -3.5163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2283 -2.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4300 -2.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3499 -3.7994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.4544 -3.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8192 -2.4433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0436 -2.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4328 -2.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8789 -3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1333 -3.8356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2239 -4.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0244 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4283 -4.1022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4237 -3.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3616 -5.5569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8856 -6.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2229 -6.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0724 -6.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8224 -7.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3732 -8.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1176 -7.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0268 -7.1303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6302 -6.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2085 -9.0801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4330 -9.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2683 -10.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8221 -8.7949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5250 -10.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 -11.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4162 -11.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 -10.7434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8142 -10.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 5 2 0
2 3 2 0
1 2 1 0
3 4 1 0
5 1 1 0
1 6 1 0
3 7 1 0
7 8 1 0
8 9 1 0
8 10 2 0
9 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 9 2 0
11 15 1 0
13 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
5 20 1 0
20 21 1 0
20 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
18 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 18 2 0
29 33 1 0
31 34 1 0
34 35 1 0
35 36 1 0
35 37 2 0
36 38 1 0
38 39 1 0
39 40 2 0
40 41 1 0
41 36 2 0
38 42 1 0
40 43 1 0
43 44 1 0
44 45 1 0
44 46 2 0
45 47 1 0
47 48 1 0
45 49 1 6
48 50 1 0
50 51 1 0
51 52 1 0
51 53 2 0
52 54 1 0
54 55 1 0
55 56 2 0
56 57 1 0
57 52 2 0
54 58 1 0
56 59 1 0
59 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
65 66 1 0
66 62 2 0
63 67 1 0
65 68 1 0
68 69 1 0
69 70 1 0
69 71 2 0
70 72 2 0
72 73 1 0
73 74 2 0
74 75 1 0
75 70 1 0
75 76 1 0
73 77 1 0
77 78 1 0
78 79 1 0
78 80 2 0
79 81 1 0
81 82 1 0
82 83 2 0
83 84 1 0
84 79 2 0
81 85 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: 1167.27Molecular Weight (Monoisotopic): 1166.5383AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Hayatigolkhatmi K, Padroni G, Su W, Fang L, Gómez-Castañeda E, Hsieh YC, Jackson L, Pellicano F, Burley GA, Jørgensen HG.. (2019) An investigation of targeted inhibition of transcription factor activity with pyrrole imidazole polyamide (PA) in chronic myeloid leukemia (CML) blast crisis cells., 29 (18): [PMID:31378570 ] [10.1016/j.bmcl.2019.07.049 ]
