ID: ALA2371878
PubChem CID: 73356253
Max Phase: Preclinical
Molecular Formula: C60H99N15O18S2
Molecular Weight: 1382.67
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](N)C(C)(C)SSC[C@H](C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
Standard InChI: InChI=1S/C60H99N15O18S2/c1-10-31(6)46-56(89)71-38(24-33-17-19-34(77)20-18-33)52(85)69-40(26-44(80)81)54(87)75-47(32(7)76)57(90)67-35(15-11-13-21-61)49(82)65-27-43(79)66-36(16-12-14-22-62)50(83)68-39(25-42(63)78)53(86)73-45(30(4)5)55(88)70-37(23-29(2)3)51(84)72-41(59(92)93)28-94-95-60(8,9)48(64)58(91)74-46/h17-20,29-32,35-41,45-48,76-77H,10-16,21-28,61-62,64H2,1-9H3,(H2,63,78)(H,65,82)(H,66,79)(H,67,90)(H,68,83)(H,69,85)(H,70,88)(H,71,89)(H,72,84)(H,73,86)(H,74,91)(H,75,87)(H,80,81)(H,92,93)/t31-,32+,35-,36-,37+,38+,39+,40-,41+,45-,46-,47-,48-/m0/s1
Standard InChI Key: PADTZYYZHQSVHY-VLHIDWOISA-N
Molfile:
RDKit 2D
97 98 0 0 1 0 0 0 0 0999 V2000
0.2538 4.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 -2.6252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 4.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2025 1.0484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -3.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 5.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9279 -0.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9393 -3.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 -0.5741 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 1.8721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 3.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5993 3.4280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 5.6288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1359 1.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -3.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5883 -2.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7946 1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 4.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2071 -3.5238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1359 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9279 2.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9393 5.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 0.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 -3.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 6.0324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 6.0324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7142 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 2.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 -4.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7859 -3.9314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2071 5.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 5.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5883 4.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6096 -3.9314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.3341 2.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4685 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 -3.8233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0151 5.9201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7142 -0.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 -1.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9472 2.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9194 3.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 1.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 -3.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7989 4.6221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 -3.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5434 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7235 6.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7989 -2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3637 -4.3725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4291 5.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5441 6.3819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1760 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 4.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -4.2851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9472 0.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 -2.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1121 2.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0676 0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0532 -4.9466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1202 2.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 4.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7806 1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 0.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 9.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8749 6.1822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3047 2.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 5.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 -4.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -4.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 2.6417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6866 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1499 5.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7749 6.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7484 8.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3133 5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2829 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5034 6.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2384 -0.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4756 0.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 -2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9529 5.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3615 7.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5103 5.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 8.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9170 -3.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3356 -3.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9319 -3.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1732 -3.0186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 4.7253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 22 1 0
3 1 1 0
4 16 1 0
5 2 1 0
6 3 1 0
7 11 1 0
8 23 1 0
9 21 1 0
10 8 1 0
11 27 1 0
12 24 1 0
13 1 1 0
14 20 1 0
15 6 1 0
16 25 1 0
17 5 1 0
18 9 1 0
19 12 1 0
20 38 1 0
21 51 1 0
22 7 1 0
23 4 1 0
24 13 1 0
25 14 1 0
26 36 1 0
27 19 1 0
28 18 1 0
17 29 1 0
30 37 1 0
31 30 1 0
25 32 1 6
24 33 1 1
21 34 1 1
35 29 1 0
36 57 1 0
37 15 1 0
38 26 1 0
39 35 1 0
40 32 1 0
41 33 1 0
42 5 2 0
43 6 2 0
44 8 2 0
45 7 2 0
46 16 2 0
47 13 2 0
48 19 2 0
49 18 2 0
50 20 2 0
51 39 1 0
27 52 1 6
53 30 2 0
28 54 1 6
55 34 2 0
3 56 1 0
57 31 1 0
58 36 2 0
59 40 2 0
60 41 2 0
17 61 1 1
23 62 1 1
22 63 1 0
64 40 1 0
65 52 1 0
66 34 1 0
67 74 1 0
68 41 1 0
69 65 2 0
70 65 1 0
71 82 1 0
72 83 1 0
73 69 1 0
74 70 2 0
56 75 1 6
76 29 1 0
77 29 1 0
78 67 1 0
79 54 1 0
38 80 1 1
37 81 1 1
82 92 1 0
83 91 1 0
84 63 1 0
85 56 1 0
86 62 1 0
87 62 1 0
63 88 1 6
89 80 1 0
90 81 1 0
91 89 1 0
92 90 1 0
93 79 1 0
94 79 1 0
95 84 1 0
73 67 2 0
28 10 1 0
22 96 1 6
3 97 1 6
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: 1382.67 | Molecular Weight (Monoisotopic): 1381.6734 | 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. Liu J, Ying J, Chow VT, Hruby VJ, Satyanarayanajois SD.. (2005) Structure-activity studies of peptides from the "hot-spot" region of human CD2 protein: development of peptides for immunomodulation., 48 (20): [PMID:16190751] [10.1021/jm0503547] |
Source(1):