ID: ALA2373082
PubChem CID: 73353321
Max Phase: Preclinical
Molecular Formula: C91H115N18O16S+
Molecular Weight: 1749.10
Molecule Type: Protein
Associated Items:
Canonical SMILES: CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NC(=O)CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21)C(C)C
Standard InChI: InChI=1S/C91H114N18O16S/c1-52(2)42-65(104-83(119)62(92)38-41-126-10)87(123)105-67(44-58-46-94-51-99-58)85(121)97-49-77(115)107-81(53(3)4)89(125)100-54(5)82(118)103-66(43-57-45-95-63-27-21-20-24-59(57)63)88(124)102-64(32-35-73(93)111)84(120)96-47-75(113)101-68(50-110)86(122)98-48-76(114)106-74(112)36-39-108-69-33-30-55-22-16-18-25-60(55)79(69)90(6,7)71(108)28-14-12-11-13-15-29-72-91(8,9)80-61-26-19-17-23-56(61)31-34-70(80)109(72)40-37-78(116)117/h11-31,33-34,45-46,51-54,62,64-68,81,95,110H,32,35-44,47-50,92H2,1-10H3,(H14-,93,94,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125)/p+1/t54-,62+,64-,65-,66-,67-,68-,81-/m0/s1
Standard InChI Key: ONFGCWWSIAHLOC-FGRIPHHNSA-O
Molfile:
RDKit 2D
126134 0 0 0 0 0 0 0 0999 V2000
-0.3621 2.7603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 2.8902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 3.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0332 4.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0947 3.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3485 3.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1000 3.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4475 4.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5295 3.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9058 -11.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9194 -8.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -7.8984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5885 -16.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 -9.5314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0302 -17.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 -7.0785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8574 -16.4869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 -9.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 -10.7476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3264 -18.1198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 -7.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6716 -7.0717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2665 -2.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -8.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8872 2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6232 -11.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8506 -15.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1195 -15.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8662 -14.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5954 -17.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1649 4.6051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 4.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9337 -5.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4578 -3.3890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -8.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7559 0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6437 -12.8110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1269 -7.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3879 -15.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 0.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2810 2.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0659 1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5544 -15.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6320 1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9542 -6.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7423 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 -4.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3747 -13.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 -1.7628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1126 -14.4372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -10.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2162 -5.4387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6587 -15.6465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6587 -14.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6730 0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 2.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1903 -7.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0728 2.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -7.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 -12.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8662 -15.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -8.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2923 -16.4664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8648 -9.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0233 -16.8695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4304 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4157 -15.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6442 -5.4182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8984 -18.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6598 3.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7902 3.1907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7612 -18.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 2.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 3.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 2.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5348 3.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9028 4.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 3.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9574 3.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3280 0.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 -0.9634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0785 -12.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2391 -4.6393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9760 0.5056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9155 -6.7301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2367 -7.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0180 -0.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1957 -4.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3816 -14.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3406 -11.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5193 -6.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9922 4.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 4.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 -7.9530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 4.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3348 4.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4650 -17.6689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4109 0.5260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0848 -20.1765 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.7681 -18.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -3.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -3.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1239 5.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8243 5.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 -9.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6730 -18.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0712 -19.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4641 -10.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0102 -7.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2386 4.3591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5928 4.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3743 -20.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3201 -10.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0580 -11.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2469 -19.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8872 -19.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5553 5.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8003 5.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7642 -9.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3040 -8.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2591 5.1654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5382 5.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 5 1 0
3 1 1 0
4 5 1 0
5 60 2 0
6 1 2 0
7 6 1 0
8 3 2 0
9 4 1 0
10 2 1 0
11 21 1 0
12 41 1 0
13 24 1 0
14 19 1 0
15 20 1 0
16 1 1 0
17 22 1 0
18 23 1 0
19 30 1 0
20 27 1 0
21 55 1 0
22 33 1 0
23 12 2 0
24 49 1 0
25 26 1 0
26 53 1 0
27 13 1 0
28 2 1 0
29 11 1 0
30 31 1 0
31 54 1 0
32 42 1 0
33 14 1 0
34 9 1 0
35 8 1 0
36 56 1 0
37 25 1 0
38 12 1 0
39 43 1 0
40 29 1 0
27 41 1 6
42 47 1 0
43 46 1 0
44 3 1 0
45 10 1 0
46 16 1 0
30 47 1 6
48 28 1 0
49 36 1 0
50 39 1 0
51 37 1 0
52 40 1 0
53 91 1 0
54 93 1 0
55 15 1 0
56 92 1 0
57 65 1 0
58 32 2 0
59 48 1 0
60 74 1 0
61 38 2 0
62 6 1 0
63 95 1 0
64 11 2 0
65 42 2 0
66 13 2 0
67 14 2 0
68 15 2 0
69 17 2 0
70 26 2 0
71 31 2 0
72 36 2 0
33 73 1 1
74 79 2 0
75 62 2 0
76 17 1 0
77 75 1 0
78 77 2 0
79 78 1 0
80 82 1 0
81 34 2 0
82 44 2 0
83 45 2 0
84 43 2 0
85 50 2 0
86 52 2 0
87 51 2 0
88 59 2 0
89 63 2 0
49 90 1 1
91 50 1 0
92 51 1 0
93 52 1 0
29 94 1 6
95 90 1 0
96 4 1 0
97 4 1 0
98 63 1 0
99 7 1 0
100 7 1 0
101 76 1 0
102 59 1 0
103111 1 0
76104 1 6
25105 1 1
106105 1 0
107 34 1 0
108 35 1 0
109 38 1 0
110 73 1 0
111104 1 0
55112 1 1
113 61 1 0
114 80 1 0
115 81 1 0
116103 1 0
117 94 1 0
118 94 1 0
119110 1 0
120110 1 0
121108 2 0
122107 2 0
123109 2 0
124123 1 0
125114 2 0
126122 1 0
8 7 1 0
35 80 2 0
121125 1 0
9 10 2 0
81 83 1 0
126115 2 0
61 18 1 0
113124 2 0
57 58 1 0
M CHG 1 1 1
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: 1749.10 | Molecular Weight (Monoisotopic): 1747.8454 | 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):