ID: ALA2373077
PubChem CID: 73347235
Max Phase: Preclinical
Molecular Formula: C77H99N19O19S2
Molecular Weight: 1658.89
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)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)C)C(N)=O
Standard InChI: InChI=1S/C77H99N19O19S2/c1-38(2)25-55(72(110)92-52(66(80)104)22-24-117-6)93-73(111)57(28-43-32-81-37-86-43)90-63(102)35-85-74(112)65(39(3)4)96-67(105)40(5)87-71(109)56(26-41-31-82-51-12-8-7-11-46(41)51)94-70(108)54(20-21-61(79)100)89-62(101)33-84-69(107)58(36-97)91-64(103)34-83-68(106)53(13-9-10-23-78)95-76(116)88-42-14-17-48-47(27-42)75(113)115-77(48)49-18-15-44(98)29-59(49)114-60-30-45(99)16-19-50(60)77/h7-8,11-12,14-19,27,29-32,37-40,52-58,65,82,97-99H,9-10,13,20-26,28,33-36,78H2,1-6H3,(H2,79,100)(H2,80,104)(H,81,86)(H,83,106)(H,84,107)(H,85,112)(H,87,109)(H,89,101)(H,90,102)(H,91,103)(H,92,110)(H,93,111)(H,94,108)(H,96,105)(H2,88,95,116)/t40-,52+,53-,54-,55-,56-,57-,58-,65-/m0/s1
Standard InChI Key: SXTCEQTUQTVILZ-TYTOLDHJSA-N
Molfile:
RDKit 2D
117124 0 0 0 0 0 0 0 0999 V2000
-2.0433 -2.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 -2.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3192 -3.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 -4.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0236 -1.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 -3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -2.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7332 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 -1.6426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6464 -6.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7265 -4.5137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -4.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9775 -4.8949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5411 -4.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8093 -4.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7224 -4.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6345 -4.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2574 -7.5361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.2704 -4.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3638 -4.4809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3954 -6.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5361 -5.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4517 -4.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5386 -4.8949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2588 -4.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0800 -4.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4361 -4.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1785 -4.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8118 -4.9474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6095 -6.7477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.9997 -4.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 -4.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -4.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 -4.8882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0551 -6.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0800 -5.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3782 -6.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0825 -4.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.8972 -4.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1759 -4.8685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 -2.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2312 -2.8252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8118 -5.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -4.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 -1.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 -3.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7687 -4.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 -5.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3532 -4.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4466 -5.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9947 -5.2694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.9077 -4.9343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.2679 -4.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6320 -5.2891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.5162 -7.7266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.1679 -4.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7080 -7.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4427 -7.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 -3.8305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6438 -4.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 -5.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6542 -2.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 -4.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9301 -7.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0986 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9775 -5.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8224 -3.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7224 -5.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5411 -3.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6214 -5.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2588 -4.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1851 -3.7253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 -4.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8972 -3.7844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9997 -3.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4466 -6.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3466 -5.7358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0775 -6.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3835 -2.0893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -3.6728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3482 -4.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6239 -4.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7043 -4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9447 -0.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2575 -3.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.6265 -4.9737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 -2.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4361 -5.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6411 -3.2786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9118 -2.0762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6004 -4.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2549 -0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1679 -5.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4386 -6.9645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.5361 -6.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -8.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8659 0.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9802 -4.0801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8199 -6.4848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2075 -6.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4136 -3.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4386 -6.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 -6.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2679 -3.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9762 -8.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7214 -7.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7027 -7.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1654 -6.1169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7068 -6.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -6.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -7.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2546 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9800 -2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7345 -7.5492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1287 -8.2785 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 37 1 0
12 14 1 0
13 49 1 0
14 55 1 0
15 30 1 0
16 27 1 0
17 32 1 0
18 46 1 0
19 22 1 0
20 15 1 0
21 18 1 0
22 11 2 0
23 35 1 0
24 17 1 0
25 16 1 0
26 23 1 0
27 21 1 0
28 12 1 0
29 28 1 0
30 39 1 0
31 38 1 0
32 20 1 0
33 63 1 0
34 13 1 0
35 50 1 0
36 11 1 0
27 37 1 6
38 45 1 0
39 51 1 0
40 58 1 0
41 52 1 0
42 2 1 0
43 9 1 0
44 8 1 0
30 45 1 6
46 41 1 0
47 5 1 0
48 6 1 0
49 67 1 0
50 83 1 0
51 84 1 0
52 85 1 0
53 26 1 0
54 29 1 0
55 25 1 0
56 33 1 0
57 66 1 0
58 24 1 0
59 31 2 0
60 36 2 0
61 13 2 0
62 7 1 0
63 34 1 0
64 91 1 0
65 4 2 0
66 38 2 0
67 89 1 0
68 14 2 0
69 16 2 0
70 17 2 0
71 15 2 0
72 18 2 0
73 26 2 0
74 29 2 0
75 33 2 0
76 40 2 0
32 77 1 1
78 52 2 0
79 51 2 0
80 50 2 0
81 64 2 0
46 82 1 1
83 56 1 0
84 54 1 0
85 53 1 0
86 94 1 0
87 93 1 0
88 40 1 0
89 42 2 0
28 90 1 6
91 82 1 0
92 64 1 0
93 48 2 0
94 47 2 0
58 95 1 1
96104 1 0
23 97 1 6
98108 1 0
99 86 1 0
100 87 1 0
101 97 1 0
102 36 1 0
103 77 1 0
104 95 1 0
63105 1 6
55106 1 1
107 60 1 0
108113 1 0
109 96 1 0
110 90 1 0
111 90 1 0
112105 1 0
113112 1 0
114103 1 0
115103 1 0
116102 2 0
117116 1 0
4 7 1 0
9 10 1 0
44 87 2 0
43 86 2 0
62 67 2 0
60 19 1 0
107117 2 0
59 57 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: 1658.89 | Molecular Weight (Monoisotopic): 1657.6806 | 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):