ID: ALA405336
PubChem CID: 44303708
Max Phase: Preclinical
Molecular Formula: C90H108N16O27S3
Molecular Weight: 1942.14
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)C(CCCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)/N=C(\S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)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/C90H108N16O27S3/c1-48(107)77-86(128)100-69(85(127)103-78(49(2)108)87(129)130)47-136-135-46-68(84(126)97-66(35-51-18-21-54(109)22-19-51)81(123)98-67(36-52-40-93-62-15-7-6-14-57(52)62)83(125)95-63(80(122)102-77)16-8-10-28-91)99-82(124)65(34-50-12-4-3-5-13-50)96-79(121)64(17-9-11-29-92-72(112)41-105(43-74(115)116)32-30-104(42-73(113)114)31-33-106(44-75(117)118)45-76(119)120)101-89(134)94-53-20-25-59-58(37-53)88(131)133-90(59)60-26-23-55(110)38-70(60)132-71-39-56(111)24-27-61(71)90/h3-7,12-15,18-27,37-40,48-49,63-69,77-78,93,107-111H,8-11,16-17,28-36,41-47,91H2,1-2H3,(H,92,112)(H,95,125)(H,96,121)(H,97,126)(H,98,123)(H,99,124)(H,100,128)(H,102,122)(H,103,127)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,129,130)(H2,94,101,134)/t48-,49-,63+,64?,65-,66+,67-,68+,69-,77-,78+/m1/s1
Standard InChI Key: QFWKZLFSGCVGBE-BEMIIKBNSA-N
Molfile:
RDKit 2D
137146 0 0 1 0 0 0 0 0999 V2000
1.8667 -5.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3542 -5.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -4.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 0.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3417 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2542 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6792 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2917 -0.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 -5.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 -6.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3292 -0.5625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 0.8625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9417 -0.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 1.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9042 -5.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 1.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3542 -1.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2250 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0917 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3667 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5042 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2417 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8042 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 -2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6750 -1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2292 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6250 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 2.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0417 -3.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9667 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7792 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7250 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1917 1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2042 -4.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4917 1.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -5.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -4.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -6.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -4.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9750 -6.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 -5.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3417 -1.4667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 -1.5750 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6042 2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 -3.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 -4.6000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6125 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0917 -8.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0667 -6.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0375 -7.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 -8.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8292 0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 -4.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -1.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2667 -6.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2375 -8.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 1.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 1.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8042 0.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 -5.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7417 -0.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4792 -1.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1917 -3.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 -2.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7667 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8125 -0.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3167 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -5.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4417 -8.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2667 -9.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3792 -5.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3250 -7.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7875 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4125 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5417 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5792 -6.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0917 -7.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7792 -7.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3125 -6.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9167 -5.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -5.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4542 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7750 -6.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1917 -1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7500 -7.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4417 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3167 0.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6042 -8.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2375 -6.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2042 -8.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6375 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9167 -6.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5750 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5167 3.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 -1.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 -7.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 -3.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2375 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3167 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0542 -4.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9250 3.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3875 2.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0792 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8917 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4542 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7917 2.1333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0625 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4875 -4.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 2.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5625 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4042 3.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7875 -1.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1417 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3042 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5800 1.5103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
4 5 1 0
5 6 1 0
6 10 1 0
7 3 1 0
8 1 1 0
9 1 1 0
10 24 1 0
11 2 2 0
12 8 2 0
13 9 2 0
14 16 1 0
15 22 1 0
16 27 1 0
17 26 1 0
18 23 1 0
19 13 1 0
20 4 1 0
21 17 1 6
22 32 1 0
23 29 1 0
24 74 1 0
25 41 1 0
24 26 1 1
27 31 1 6
28 48 1 0
29 15 1 0
30 38 1 0
31 30 1 0
32 14 1 0
33 52 1 0
34 36 1 0
35 33 1 0
36 25 2 0
37 21 1 0
38 35 1 6
39 18 1 0
40 28 2 0
29 41 1 6
42 25 1 0
43 2 1 0
44 12 1 0
45 13 1 0
46 8 1 0
47 9 1 0
48 68 1 0
49 50 1 0
50 75 1 0
51 42 2 0
52 40 1 0
53 28 1 0
54 11 1 0
55 92 1 0
56 85 1 0
57 87 1 0
58 86 1 0
59 89 1 0
60 6 2 0
61 7 2 0
62 16 2 0
63 84 1 0
64 98 1 0
65 20 2 0
66 23 2 0
67 22 2 0
68 93 1 0
32 69 1 1
70 26 2 0
71 30 2 0
72 33 2 0
38 73 1 0
74 49 1 0
27 75 1 0
76 37 2 0
5 77 1 0
21 78 1 0
79 55 2 0
80 59 2 0
81 56 2 0
82 57 2 0
83 58 2 0
84 55 1 0
85 64 1 0
86 64 1 0
87 63 1 0
88105 1 0
89 88 1 0
90 96 1 0
91 95 1 0
92122 1 0
93 43 2 0
94 69 1 0
95 46 2 0
96 47 2 0
97 37 1 0
98106 1 0
99 63 1 0
100111 1 0
101 56 1 0
102 57 1 0
103 58 1 0
104 59 1 0
105 99 1 0
106 88 1 0
107 73 1 0
108 94 2 0
109 94 1 0
110123 1 0
111109 2 0
112108 1 0
77113 1 6
78114 1 6
115 90 1 0
116 91 1 0
117100 1 0
118 42 1 0
39119 1 1
120 52 1 0
121 51 1 0
122130 1 0
123131 1 0
124 77 1 0
125 78 1 0
126107 1 0
127107 2 0
128119 1 0
129120 1 0
130129 1 0
131128 1 0
132118 2 0
133132 1 0
134127 1 0
135126 2 0
136134 2 0
11 7 1 0
19 12 1 0
90 45 2 0
91 44 2 0
68 54 2 0
136135 1 0
100112 2 0
20 39 1 0
34 51 1 0
133121 2 0
5137 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: 1942.14 | Molecular Weight (Monoisotopic): 1940.6732 | 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):