ID: ALA4581892
PubChem CID: 155561386
Max Phase: Preclinical
Molecular Formula: C78H106N18O20S2
Molecular Weight: 1679.95
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C[C@H](NC(=O)[C@H]2NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)SSC2(C)C)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
Standard InChI: InChI=1S/C78H106N18O20S2/c1-40(97)62-72(112)91-55(36-46-38-84-49-18-12-11-17-48(46)49)70(110)87-51(26-29-58(81)100)68(108)95-64(77(5,6)118-117-76(3,4)63(86-41(2)98)73(113)88-50(67(107)94-62)25-28-57(80)99)74(114)92-53(34-42-20-23-47(116-8)24-21-42)69(109)89-54(35-43-19-22-44-15-9-10-16-45(44)33-43)71(111)96-78(7,31-13-14-32-79)75(115)93-52(27-30-61(103)104)66(106)90-56(37-59(82)101)65(105)85-39-60(83)102/h9-12,15-24,33,38,40,50-56,62-64,84,97H,13-14,25-32,34-37,39,79H2,1-8H3,(H2,80,99)(H2,81,100)(H2,82,101)(H2,83,102)(H,85,105)(H,86,98)(H,87,110)(H,88,113)(H,89,109)(H,90,106)(H,91,112)(H,92,114)(H,93,115)(H,94,107)(H,95,108)(H,96,111)(H,103,104)/t40-,50+,51+,52+,53+,54+,55+,56+,62+,63-,64-,78+/m1/s1
Standard InChI Key: KQPATQDQLDNTTA-OECBGXFDSA-N
Molfile:
RDKit 2D
118123 0 0 0 0 0 0 0 0999 V2000
9.3275 -13.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6218 -12.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6208 -13.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 -11.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 -11.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5998 -11.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9131 -12.7571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6294 -12.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3113 -13.6037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3285 -12.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6466 -11.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3628 -11.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3800 -10.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0921 -9.9407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6809 -9.9109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0447 -12.3912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7438 -12.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4730 -11.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4559 -12.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7266 -13.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4299 -14.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4127 -14.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1420 -13.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.1592 -12.8464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.8754 -12.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5573 -13.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5745 -12.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2907 -12.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0896 -6.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7795 -10.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5261 -13.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7008 -13.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6225 -8.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3993 -14.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9291 -10.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7922 -12.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2230 -10.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0384 -12.7546 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16.2206 -14.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7204 -6.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 -10.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5261 -12.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 -12.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3547 -7.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9291 -12.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2723 -12.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2723 -13.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5783 -10.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 -10.4553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9581 -8.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2206 -11.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 -7.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -10.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2206 -13.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6608 -12.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0892 -13.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0857 -5.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3243 -10.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0892 -11.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0892 -12.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3993 -13.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 -10.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5783 -11.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3993 -11.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8118 -5.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3243 -8.2164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8765 -10.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4642 -7.5847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6710 -9.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 -10.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -9.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0892 -15.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4841 -10.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 -10.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -10.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3266 -6.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1363 -11.2068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 -10.0903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -7.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3686 -7.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5341 -10.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9735 -9.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7196 -8.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9291 -8.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -6.7151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9709 -12.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9709 -11.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9709 -13.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2206 -12.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3993 -12.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9269 -13.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6225 -8.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 -11.6889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.8765 -9.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9709 -14.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0661 -9.3449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5781 -12.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9105 -15.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3243 -8.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 -8.9660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 -11.5980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8528 -6.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9291 -11.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7196 -8.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7008 -15.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2760 -9.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0789 -16.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7849 -11.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4786 -11.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0759 -10.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7665 -9.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4707 -10.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1597 -9.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1500 -9.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4453 -8.7056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7551 -9.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9044 -15.9718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.9567 -13.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
5 4 1 0
6 5 1 0
10 16 1 0
19 24 1 0
27 28 1 0
7 8 1 0
8 10 1 0
10 9 2 0
8 11 1 1
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
16 17 1 0
17 19 1 0
19 18 2 0
17 20 1 6
20 21 1 0
21 22 2 0
21 23 1 0
24 25 1 0
25 27 1 0
27 26 2 0
44 29 2 0
78 35 1 0
42 31 1 6
90 60 1 0
48 37 1 0
96 83 1 0
99 82 1 0
46 86 1 0
68 50 1 0
97 46 1 0
60 36 1 0
74 75 1 0
104 79 1 0
83 71 1 0
34 72 1 0
99 66 2 0
76 65 2 0
32 61 2 0
62 73 1 0
93 38 1 0
92 33 1 1
29 68 1 0
35 48 1 1
34105 2 0
42 89 1 0
45 91 2 0
43 2 1 6
75 30 1 0
89 51 2 0
75 5 1 6
71100 1 0
67 81 2 0
55 90 1 0
105 95 1 0
57102 2 0
102 44 1 0
52 44 1 0
103101 1 0
83104 1 1
30 62 1 0
95 88 2 0
41 58 1 6
33 52 1 0
60 56 2 0
5 93 1 0
31 54 1 0
35103 1 0
71 53 2 0
80 85 1 0
46 47 1 6
43 45 1 0
64 59 1 0
96 74 1 0
74 49 2 0
39 98 1 0
101 43 1 0
86 55 1 0
65 57 1 0
50 52 2 0
90 64 1 1
69100 1 6
86 87 2 0
80 40 2 0
82 92 1 0
41 70 1 0
106 84 2 0
69 99 1 0
88 32 1 0
69 41 1 0
61 34 1 0
54 39 1 0
79 80 1 0
92106 1 0
2 38 1 0
103 63 2 0
36 42 1 0
106 78 1 0
47 88 1 0
29 76 1 0
37 67 1 0
89 7 1 0
62 77 2 0
67 94 1 0
45 97 1 0
72107 1 0
59108 2 0
108109 1 0
109112 2 0
111110 2 0
110 59 1 0
111112 1 0
112113 1 0
113114 2 0
114115 1 0
115116 2 0
116111 1 0
98117 1 0
42118 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 1679.95 | Molecular Weight (Monoisotopic): 1678.7272 | 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. (2017) Oral peptide inhibitors of interleukin-23 receptor and their use to treat inflammatory bowel diseases, |
Source(1):