ID: ALA1160128
PubChem CID: 44292062
Max Phase: Preclinical
Molecular Formula: C61H92N12O27S
Molecular Weight: 1457.53
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](CC(C)C)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](CCC(=O)O)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/C61H92N12O27S/c1-7-31(6)50(72-55(89)38(18-23-48(81)82)65-52(86)35(15-20-45(75)76)66-56(90)40(25-29(2)3)69-51(85)34(62)28-49(83)84)60(94)73-24-8-9-43(73)59(93)67-37(17-22-47(79)80)53(87)64-36(16-21-46(77)78)54(88)71-42(27-32-10-12-33(13-11-32)100-101(97,98)99)58(92)70-41(26-30(4)5)57(91)68-39(61(95)96)14-19-44(63)74/h10-13,29-31,34-43,50H,7-9,14-28,62H2,1-6H3,(H2,63,74)(H,64,87)(H,65,86)(H,66,90)(H,67,93)(H,68,91)(H,69,85)(H,70,92)(H,71,88)(H,72,89)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,95,96)(H,97,98,99)/t31-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-/m0/s1
Standard InChI Key: VPHHOTCCMUPGKK-VIBSQQOPSA-N
Molfile:
RDKit 2D
101102 0 0 0 0 0 0 0 0999 V2000
10.4250 -12.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7292 -10.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 0.7458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 -12.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4583 -8.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.1542 -10.2083 0.0000 C 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
13.8833 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2917 -3.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0667 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6083 -2.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8875 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1000 0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9167 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 -8.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 -10.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0083 -2.9917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.7958 -0.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 -3.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6417 -2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6125 -6.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 -7.5083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 -3.7292 0.0000 N 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
19.3708 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 -3.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8292 2.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2042 -1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1875 -6.7958 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
17.3375 -4.3833 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
22.5250 1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2500 3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2083 -2.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9375 0.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 1.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -0.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8333 -9.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1042 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0083 -5.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2542 -3.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -12.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0917 -5.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7375 -12.6167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7792 -9.0667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9625 -3.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 -1.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2875 -4.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5250 -7.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2042 1.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 -5.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0167 -4.0583 0.0000 O 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
-6.2375 -0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3125 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2500 0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4958 4.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1417 -3.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1292 -5.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -13.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1500 -5.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4958 -2.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4625 -5.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 -10.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4917 -5.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0667 -5.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5042 -3.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2792 -11.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4292 -13.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8042 -2.9667 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
19.8875 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1792 -12.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3708 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7875 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1083 -4.9125 0.0000 N 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
23.4208 0.6458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3375 -0.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1500 2.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7708 -7.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1125 -3.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0958 -4.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -12.1667 0.0000 O 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
1.2958 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
-1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2125 -14.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6792 -14.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7000 -10.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0375 -12.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6625 2.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6958 1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0167 -7.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0250 -5.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6000 -11.5250 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 32 1 0
13 18 1 0
14 21 1 0
15 30 1 0
16 4 1 0
17 9 1 0
18 25 1 0
19 12 1 0
20 31 1 0
21 29 1 0
22 15 1 0
23 11 1 0
24 19 1 6
25 10 1 0
26 17 1 1
27 33 1 0
28 35 1 0
29 8 1 0
30 16 1 1
31 14 1 0
32 22 1 6
33 13 1 0
34 27 1 0
35 23 1 1
36 3 1 0
37 73 1 0
38 3 2 0
39 3 2 0
40 2 2 0
41 72 1 0
42 74 1 0
43 76 1 0
44 75 1 0
45 77 1 0
46 4 2 0
47 8 2 0
48 10 2 0
49 11 2 0
50 9 2 0
51 15 2 0
52 13 2 0
53 12 2 0
54 14 2 0
55 24 1 0
56 28 2 0
57 26 1 0
25 58 1 6
59 34 2 0
60 41 2 0
61 45 2 0
62 44 2 0
63 42 2 0
64 43 2 0
31 65 1 1
66 30 1 0
67 32 1 0
29 68 1 6
69 35 1 0
70 6 1 0
71 1 1 0
72 69 1 0
73 90 1 0
74 65 1 0
75 66 1 0
76 68 1 0
77 67 1 0
78 41 1 0
79 55 1 0
33 80 1 6
81 28 1 0
82 34 1 0
83 42 1 0
84 43 1 0
85 45 1 0
86 44 1 0
87 79 1 0
88 79 2 0
89 88 1 0
90 87 2 0
91 7 1 0
92 71 1 0
93 58 1 0
94 57 1 0
95 70 1 0
70 96 1 6
97 93 1 0
98 93 1 0
99 94 1 0
100 94 1 0
101 95 1 0
91 92 1 0
73 89 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: 1457.53 | Molecular Weight (Monoisotopic): 1456.5916 | 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):