ID: ALA1160114
PubChem CID: 44291817
Max Phase: Preclinical
Molecular Formula: C62H88N12O25S
Molecular Weight: 1433.51
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
Standard InChI: InChI=1S/C62H88N12O25S/c1-6-32(4)51(73-56(88)40(21-25-49(80)81)66-55(87)39(20-24-48(78)79)67-58(90)44(28-34-11-8-7-9-12-34)71-53(85)37(63)30-50(82)83)61(93)74-26-10-13-45(74)60(92)68-38(19-23-47(76)77)54(86)65-33(5)52(84)70-43(29-35-14-16-36(17-15-35)99-100(96,97)98)59(91)72-42(27-31(2)3)57(89)69-41(62(94)95)18-22-46(64)75/h7-9,11-12,14-17,31-33,37-45,51H,6,10,13,18-30,63H2,1-5H3,(H2,64,75)(H,65,86)(H,66,87)(H,67,90)(H,68,92)(H,69,89)(H,70,84)(H,71,85)(H,72,91)(H,73,88)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,94,95)(H,96,97,98)/t32-,33-,37-,38-,39-,40-,41-,42-,43-,44-,45-,51-/m0/s1
Standard InChI Key: ZZAAAECWFCFWEZ-LHVJYZTOSA-N
Molfile:
RDKit 2D
100102 0 0 1 0 0 0 0 0999 V2000
10.3708 -15.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 -14.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4125 -24.5375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.3875 -17.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 -12.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 -12.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5083 -16.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 -10.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -21.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4667 -24.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4167 -17.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 -7.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 -19.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9625 -17.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -22.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -3.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 -18.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8875 -5.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 -8.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1750 -25.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2917 -18.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8083 -19.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3417 -23.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 -26.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4792 -9.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8375 -18.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1875 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -8.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -26.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -18.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1708 -25.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7167 -23.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3083 -25.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4667 -24.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0333 -14.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 -30.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8625 -21.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7875 -3.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6250 -18.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8208 -9.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9333 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 -24.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6250 -21.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 -8.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1750 -16.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9792 -20.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3333 -5.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2292 -19.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6208 -27.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 -23.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -9.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 -31.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7875 -1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 -9.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0042 -21.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 -19.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 -10.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4875 -5.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0042 -28.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3750 -12.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7250 -14.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1292 -29.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6000 -22.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5625 -19.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -9.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4875 -3.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 -31.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 -20.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0458 -5.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9208 -25.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 -7.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8250 -3.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5750 -11.7000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9667 -22.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 -21.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 -19.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -20.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1750 -22.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9750 -16.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7250 -15.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 -22.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6292 -16.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3750 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4125 -12.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2958 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3417 -23.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 -21.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4167 -9.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 37 1 0
7 4 1 1
6 5 1 1
6 2 1 0
7 1 1 0
8 5 1 0
9 24 1 0
10 20 1 0
11 26 1 0
12 18 1 0
13 30 1 0
14 21 1 0
15 35 1 0
16 4 1 0
17 9 1 0
18 25 1 0
19 15 1 0
20 31 1 0
21 29 1 0
22 11 1 0
23 13 1 0
24 19 1 6
25 10 1 0
26 17 1 1
27 32 1 0
28 34 1 0
29 8 1 0
30 16 1 1
31 14 1 0
32 12 1 0
33 27 1 0
34 22 1 1
35 23 1 0
36 3 1 0
37 70 1 0
38 3 2 0
39 3 2 0
40 2 2 0
41 69 1 0
42 72 1 0
43 71 1 0
44 73 1 0
45 4 2 0
46 8 2 0
47 10 2 0
48 11 2 0
49 9 2 0
50 14 2 0
51 13 2 0
52 15 2 0
53 12 2 0
54 24 1 0
25 55 1 1
56 28 2 0
57 26 1 0
58 33 2 0
59 41 2 0
60 44 2 0
61 42 2 0
62 43 2 0
63 30 1 0
29 64 1 6
31 65 1 1
66 34 1 0
67 6 1 0
68 1 1 0
69 66 1 0
70 86 1 0
71 63 1 0
72 64 1 0
73 65 1 0
74 41 1 0
75 54 1 0
32 76 1 6
77 28 1 0
78 33 1 0
79 44 1 0
80 42 1 0
81 43 1 0
82 55 1 0
83 75 1 0
84 75 2 0
85 84 1 0
86 83 2 0
87 7 1 0
88 68 1 0
89 57 1 0
35 90 1 6
91 67 1 0
67 92 1 6
93 82 2 0
94 82 1 0
95 89 1 0
96 89 1 0
97 91 1 0
98 94 2 0
99 93 1 0
100 98 1 0
87 88 1 0
70 85 2 0
100 99 2 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: 1433.51 | Molecular Weight (Monoisotopic): 1432.5704 | 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. Krstenansky JL, Owen TJ, Yates MT, Mao SJ.. (1987) Anticoagulant peptides: nature of the interaction of the C-terminal region of hirudin with a noncatalytic binding site on thrombin., 30 (9): [PMID:3625715] [10.1021/jm00392a030] |
Source(1):