ID: ALA4078196
PubChem CID: 137649122
Max Phase: Preclinical
Molecular Formula: C70H98N14O19S2
Molecular Weight: 1503.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N2
Standard InChI: InChI=1S/C70H98N14O19S2/c1-6-9-23-42-59(92)74-43(30-40-19-12-10-13-20-40)60(93)77-47(35-85)62(95)81-57(39(5)8-3)70(103)84-29-18-26-52(84)69(102)83-28-17-25-51(83)66(99)80-56(38(4)7-2)67(100)79-49-37-105-104-36-48(63(96)73-42)78-61(94)45(33-55(89)90)72-53(86)34-71-58(91)44(32-54(87)88)75-65(98)50-24-16-27-82(50)68(101)46(76-64(49)97)31-41-21-14-11-15-22-41/h10-15,19-22,38-39,42-52,56-57,85H,6-9,16-18,23-37H2,1-5H3,(H,71,91)(H,72,86)(H,73,96)(H,74,92)(H,75,98)(H,76,97)(H,77,93)(H,78,94)(H,79,100)(H,80,99)(H,81,95)(H,87,88)(H,89,90)/t38-,39-,42?,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
Standard InChI Key: PPTVIDVWUVAUFR-XFDRURPXSA-N
Molfile:
RDKit 2D
105111 0 0 0 0 0 0 0 0999 V2000
4.4197 -15.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9394 -15.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5986 -4.8710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6060 -11.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5461 -10.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 -15.7114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6413 -8.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1644 -11.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6566 -5.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8268 -8.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1525 -11.9162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6654 -6.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8058 -5.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -9.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 -15.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0916 -13.0444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4680 -14.7039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9317 -4.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 -8.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3527 -3.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 -9.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6457 -3.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0715 -9.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 -7.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 -10.4883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 -5.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0095 -14.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3595 -4.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5822 -11.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2386 -10.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7598 -14.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8897 -12.1369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7364 -15.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8934 -10.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2010 -6.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 -5.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 -8.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4856 -7.3906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7.4965 -3.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7940 -15.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3518 -8.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6578 -4.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 -10.4836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6294 -6.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9265 -3.4757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 -7.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8683 -14.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4032 -8.8367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -7.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3490 -12.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 -6.6681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 -7.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2233 -4.7156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9327 -8.1965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2043 -7.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 -7.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5018 -14.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8319 -13.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -4.7861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9053 -9.8483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9857 -6.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0829 -13.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3139 -12.0699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0798 -5.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1595 -6.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7932 -4.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6390 -14.3345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5677 -13.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7826 -4.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4356 -14.1311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 -6.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3355 -7.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0809 -4.3379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6547 -13.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6382 -15.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9261 -7.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1239 -14.0905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1019 -6.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9658 -10.8041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.6441 -4.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 -4.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6011 -14.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6297 -9.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 -10.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7754 -3.0939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7715 -12.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1763 -14.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7886 -7.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9565 -5.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3424 -9.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3788 -15.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5086 -4.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0741 -4.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5489 -7.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7852 -9.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0875 -8.6348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7750 -3.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4789 -3.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4714 -2.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1753 -1.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2486 -5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5489 -5.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5589 -6.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2744 -7.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9711 -6.7478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 40 1 0
84 25 1 0
82 75 1 0
19 94 1 0
24 88 1 0
48 21 1 0
47 82 1 0
57 68 2 0
42 59 1 1
39 85 1 0
27 70 1 0
79 38 1 0
55 88 1 0
40 27 2 0
50 63 1 6
10 19 1 0
61 36 1 0
76 35 1 1
84 43 2 0
66 73 1 0
12 51 1 0
87 47 1 0
12 55 1 0
80 9 1 1
5 30 1 1
47 58 1 6
58 16 2 0
28 80 1 0
75 2 1 0
15 33 1 0
54 76 1 0
93 28 1 0
92 66 1 0
74 70 1 0
18 53 1 0
92 39 1 6
93 64 2 0
77 31 1 0
25 5 1 0
69 3 1 0
61 65 1 0
57 87 1 0
29 32 2 0
52 61 1 0
83 90 1 6
69 93 1 0
24 37 1 6
70 67 2 0
49 56 1 0
30 79 1 0
36 78 2 0
7 54 1 0
66 13 2 0
17 77 1 0
67 1 1 0
71 26 2 0
37 48 1 0
10 14 1 6
50 74 1 0
76 44 1 0
65 71 1 1
81 73 1 6
53 92 1 0
37 46 2 0
65 49 1 0
90 23 1 0
60 34 1 0
34 8 1 0
50 62 1 0
81 36 1 0
31 33 1 0
5 29 1 0
17 15 1 0
18 45 2 0
42 22 1 0
9 89 1 0
62 86 2 0
7 41 2 0
44 72 2 0
51 24 1 0
75 91 2 0
44 3 1 0
29 63 1 0
83 7 1 0
81 42 1 0
1 6 2 0
56 52 1 0
8 11 1 0
22 20 1 0
83 60 1 0
35 38 1 0
34 4 2 0
58 11 1 0
62 77 1 0
71 51 1 0
21 84 1 1
31 57 1 6
80 18 1 0
21 10 1 0
23 95 1 0
23 96 2 0
69 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
89101 2 0
101102 1 0
102103 2 0
103104 1 0
104105 2 0
105 89 1 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: 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: 1503.77 | Molecular Weight (Monoisotopic): 1502.6574 | 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. Swedberg JE, Li CY, de Veer SJ, Wang CK, Craik DJ.. (2017) Design of Potent and Selective Cathepsin G Inhibitors Based on the Sunflower Trypsin Inhibitor-1 Scaffold., 60 (2): [PMID:28045523] [10.1021/acs.jmedchem.6b01509] |
Source(1):