ID: ALA264326
PubChem CID: 44303680
Max Phase: Preclinical
Molecular Formula: C93H109N14O16S2+
Molecular Weight: 1743.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CCNNC(=O)CC[N+]2=C(/C=C/C=C/C=C/C=C3/N(CCC(=O)O)c4ccc5ccccc5c4C3(C)C)C(C)(C)c3c2ccc2ccccc32)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N1)C(=O)O
Standard InChI: InChI=1S/C93H108N14O16S2/c1-55(108)82-90(121)102-72(89(120)104-83(56(2)109)91(122)123)54-125-124-53-71(88(119)99-69(50-58-34-38-62(110)39-35-58)86(117)100-70(51-61-52-95-66-30-20-19-27-63(61)66)87(118)98-67(84(115)103-82)31-21-22-45-94)101-85(116)68(49-57-23-11-10-12-24-57)97-77(111)42-46-96-105-78(112)43-47-106-73-40-36-59-25-15-17-28-64(59)80(73)92(3,4)75(106)32-13-8-7-9-14-33-76-93(5,6)81-65-29-18-16-26-60(65)37-41-74(81)107(76)48-44-79(113)114/h7-20,23-30,32-41,52,55-56,67-72,82-83,95-96,108-109H,21-22,31,42-51,53-54,94H2,1-6H3,(H11-,97,98,99,100,101,102,103,104,105,110,111,112,113,114,115,116,117,118,119,120,121,122,123)/p+1/t55-,56-,67+,68-,69+,70-,71+,72-,82-,83+/m1/s1
Standard InChI Key: GJRCPFLZKYMMPJ-YBBAOBIZSA-O
Molfile:
RDKit 2D
126136 0 0 1 0 0 0 0 0999 V2000
6.7875 0.6583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0042 0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4292 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4667 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3125 0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3042 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4625 1.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5042 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5875 -4.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 -2.8667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 -4.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9875 -6.2000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1083 -1.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -5.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4708 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5167 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2000 -6.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1917 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5208 -2.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 -3.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8167 -2.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 -3.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9250 -5.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -8.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3667 -8.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0292 0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9792 1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3250 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 -5.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4167 -6.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -7.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 -2.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0500 0.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7292 -1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5667 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 -0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 -2.5417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 -2.8000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.6000 -0.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9500 0.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6083 -8.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8292 0.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 -2.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8625 -4.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9375 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8792 -6.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3708 -6.8125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 -2.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8542 -3.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0875 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1750 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4292 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3500 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9042 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8667 0.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3875 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5125 1.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5500 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 -1.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0917 -1.0375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7625 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8292 1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4042 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9042 1.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3042 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 -0.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 -0.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 -7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1292 -1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8875 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7250 -6.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9250 -7.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -6.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -4.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1250 -0.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 -7.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7500 -1.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7375 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9417 2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 -7.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 -5.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 -8.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0042 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2500 -5.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2333 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3333 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4167 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6958 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4417 2.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2167 2.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 -7.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5958 -7.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9792 2.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7042 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9417 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 -4.3953 0.0000 H 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 53 2 0
6 1 2 0
7 6 1 0
8 3 2 0
9 4 1 0
10 2 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 24 1 0
15 17 1 0
16 22 1 0
17 27 1 0
18 26 1 0
19 23 1 0
20 11 1 0
21 18 1 6
22 31 1 0
23 28 1 0
24 64 1 0
25 41 1 0
24 26 1 1
27 30 1 6
28 16 1 0
29 39 1 0
30 29 1 0
31 15 1 0
32 1 1 0
33 34 1 0
34 25 2 0
35 21 1 0
36 2 1 0
37 9 1 0
38 8 1 0
39 43 1 6
40 19 1 0
28 41 1 6
42 25 1 0
43 46 1 0
44 3 1 0
45 10 1 0
46 69 1 0
47 32 1 0
48 36 1 0
49 47 1 0
50 51 1 0
51 66 1 0
52 48 1 0
53 70 1 0
54 42 2 0
55 6 1 0
56 13 2 0
57 17 2 0
58 20 2 0
59 22 2 0
60 23 2 0
31 61 1 1
62 26 2 0
63 29 2 0
64 50 1 0
39 65 1 0
27 66 1 0
67 35 2 0
12 68 1 0
69102 1 0
70 72 2 0
71 55 2 0
72 74 1 0
73 71 1 0
74 73 2 0
75 78 1 0
76 37 2 0
21 77 1 0
78 44 2 0
79 45 2 0
80 46 2 0
81 49 2 0
82 52 2 0
83 49 1 0
84 4 1 0
85 4 1 0
86 61 1 0
87 7 1 0
88 7 1 0
89 83 1 0
90 35 1 0
91 97 2 0
92 52 1 0
93 65 1 0
94 86 1 0
95 86 2 0
96110 1 0
97 95 1 0
98 94 2 0
68 99 1 6
77100 1 6
101 91 1 0
102 89 1 0
103 38 1 0
104 37 1 0
105 42 1 0
40106 1 1
107 54 1 0
108 75 1 0
109 76 1 0
110116 1 0
111 68 1 0
112 77 1 0
113 93 1 0
114 93 2 0
115106 1 0
116115 1 0
117104 2 0
118103 2 0
119105 2 0
120119 1 0
121117 1 0
122108 2 0
123114 1 0
124113 2 0
125123 2 0
8 7 1 0
38 75 2 0
118122 1 0
9 10 2 0
76 79 1 0
124125 1 0
121109 2 0
98 91 1 0
40 20 1 0
54 33 1 0
107120 2 0
12126 1 1
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: Small molecule | 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: 1743.11 | Molecular Weight (Monoisotopic): 1741.7582 | 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):