ID: ALA3144557
PubChem CID: 90663988
Max Phase: Preclinical
Molecular Formula: C84H109N19O24S2
Molecular Weight: 1833.04
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)C)C(N)=O
Standard InChI: InChI=1S/C84H109N19O24S2/c1-44(2)29-61(79(122)96-58(74(86)117)22-28-129-6)98-80(123)63(32-49-36-87-43-91-49)95-67(107)37-90-81(124)73(45(3)4)100-75(118)46(5)92-78(121)62(30-47-35-89-57-12-8-7-11-52(47)57)99-77(120)60(20-21-66(85)106)97-76(119)59(94-68(108)38-102(40-70(111)112)26-24-101(39-69(109)110)25-27-103(41-71(113)114)42-72(115)116)13-9-10-23-88-83(128)93-48-14-17-54-53(31-48)82(125)127-84(54)55-18-15-50(104)33-64(55)126-65-34-51(105)16-19-56(65)84/h7-8,11-12,14-19,31,33-36,43-46,58-63,73,89,104-105H,9-10,13,20-30,32,37-42H2,1-6H3,(H2,85,106)(H2,86,117)(H,87,91)(H,90,124)(H,92,121)(H,94,108)(H,95,107)(H,96,122)(H,97,119)(H,98,123)(H,99,120)(H,100,118)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H2,88,93,128)/t46-,58-,59-,60-,61-,62-,63-,73-/m0/s1
Standard InChI Key: VGDDIUHRYYIRAA-UWGWZBOUSA-N
Molfile:
RDKit 2D
129136 0 0 0 0 0 0 0 0999 V2000
-5.0514 2.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 1.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5355 2.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7638 2.3862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4297 2.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4972 1.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8028 1.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3213 1.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2538 2.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6996 2.1119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2492 -2.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5946 -4.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0083 -4.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1232 -6.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8303 -3.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3011 -6.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -3.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6839 -2.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5826 -2.4183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4482 -3.5885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9190 -5.9099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8930 -2.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 -2.6455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8875 -6.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6261 -3.7336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 -3.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3904 -4.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9768 -5.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5368 -5.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1858 -5.0475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5053 -6.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 -3.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5408 -1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4534 -2.5729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5420 -4.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7410 -5.7648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8927 -5.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3018 -2.5004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 -3.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8079 0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 0.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6322 3.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7462 -4.7492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 3.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1189 0.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1547 -5.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7725 -4.8218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2125 -4.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6578 -3.7988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6832 -6.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8754 -4.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8394 -0.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3649 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 -2.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -5.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5359 -5.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9336 -8.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5463 -7.7235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0959 -5.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 0.6190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 2.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9128 -4.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -7.3608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8337 -3.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2177 -3.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5105 -5.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9138 -6.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 -4.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0713 -2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -3.6611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7673 -5.8374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6884 -5.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 -3.8787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2959 -7.2882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 -3.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3641 -4.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -5.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -4.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7294 -8.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9599 -8.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 -5.9099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8566 -4.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 -7.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7242 -7.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3265 -4.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4573 -0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7138 -5.5472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3589 -5.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -4.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3887 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1864 4.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3063 -5.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5998 -3.6611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 -4.6041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4378 -5.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 4.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5646 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -4.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -6.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2696 -7.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -6.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 -8.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 -5.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 -6.9255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9232 -6.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 -5.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6517 -7.5784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8344 -0.7428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5647 4.9666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1625 -0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8823 -7.8686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0654 -6.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3070 -1.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 -5.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8107 -0.9283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6615 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4475 -7.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3956 -3.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0134 -3.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7206 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6780 -7.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6729 -8.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6083 -0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4324 -0.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 3 1 0
5 1 1 0
6 1 1 0
7 2 2 0
8 6 2 0
9 5 2 0
10 8 1 0
11 35 1 0
12 13 1 0
49 13 1 0
30 14 1 0
15 26 1 0
32 16 1 0
40 17 1 0
55 18 1 0
19 22 1 0
20 17 1 0
21 14 1 0
22 11 2 0
23 18 1 0
24 16 1 0
25 15 1 0
26 20 1 0
27 12 1 0
28 27 1 0
29 53 1 0
30 37 1 1
31 36 1 0
32 21 1 6
33 39 1 0
34 11 1 0
26 35 1 1
36 44 1 0
37 47 1 0
38 51 1 0
55 39 1 1
40 23 1 6
41 2 1 0
42 8 1 0
43 9 1 0
30 44 1 0
45 5 1 0
46 6 1 0
47 91 1 0
48 28 1 0
49 25 1 0
50 66 1 0
51 24 1 0
52 31 2 0
53 67 1 0
54 34 2 0
55117 1 0
56 7 1 0
57 98 1 0
58 88 1 0
59 87 1 0
60 86 1 0
61 92 1 0
62 29 2 0
63 4 2 0
64 78 1 0
65103 1 0
66 36 2 0
67 96 1 0
68 13 2 0
69 16 2 0
70 14 2 0
71 15 2 0
72 17 2 0
73 18 2 0
74 28 2 0
75 38 2 0
76 33 2 0
32 77 1 0
78 33 1 0
79 47 2 0
80 57 2 0
81 61 2 0
82 59 2 0
83 60 2 0
84 58 2 0
40 85 1 0
86 65 1 0
87 65 1 0
88 64 1 0
89 29 1 0
90110 1 0
91 48 1 0
92 90 1 0
93101 1 0
94100 1 0
95 38 1 0
96 41 2 0
27 97 1 1
98 85 1 0
99 57 1 0
100 45 2 0
101 46 2 0
102 64 1 0
103109 1 0
51104 1 6
105 58 1 0
106 59 1 0
107 61 1 0
108 60 1 0
109 90 1 0
110102 1 0
111116 1 0
112 93 1 0
113 94 1 0
114 34 1 0
115 77 1 0
116104 1 0
117124 1 0
49118 1 6
119 54 1 0
120 89 1 0
121111 1 0
122 97 1 0
123 97 1 0
124125 1 0
125120 1 0
126115 1 0
127115 1 0
128114 2 0
129128 1 0
4 7 1 0
9 10 1 0
42 93 2 0
43 94 2 0
56 67 2 0
54 19 1 0
119129 2 0
52 50 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 1833.04 | Molecular Weight (Monoisotopic): 1831.7334 | AlogP: ┄ | #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: ┄ |
| 1. Achilefu S, Jimenez HN, Dorshow RB, Bugaj JE, Webb EG, Wilhelm RR, Rajagopalan R, Johler J, Erion JL.. (2002) Synthesis, in vitro receptor binding, and in vivo evaluation of fluorescein and carbocyanine peptide-based optical contrast agents., 45 (10): [PMID:11985468] [10.1021/jm010519l] |
Source(1):