ID: ALA3980383
PubChem CID: 124037323
Max Phase: Preclinical
Molecular Formula: C44H60N8O9
Molecular Weight: 845.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)CC[C@@H]1NC(=O)/C=C\C(=O)NNCCCCC(C(=O)O)NCCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O
Standard InChI: InChI=1S/C44H60N8O9/c45-37(53)21-20-33-42(58)51-36(27-29-11-3-1-4-12-29)43(59)50-35(28-30-16-18-32(19-17-30)40(56)31-13-5-2-6-14-31)41(57)47-25-10-9-24-46-34(44(60)61)15-7-8-26-48-52-39(55)23-22-38(54)49-33/h2,5-6,13-14,16-19,22-23,29,33-36,46,48H,1,3-4,7-12,15,20-21,24-28H2,(H2,45,53)(H,47,57)(H,49,54)(H,50,59)(H,51,58)(H,52,55)(H,60,61)/b23-22-/t33-,34?,35+,36-/m0/s1
Standard InChI Key: CYIVECADOSLIMO-MTILWAEYSA-N
Molfile:
RDKit 2D
61 64 0 0 1 0 0 0 0 0999 V2000
4.6817 9.4976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 9.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8401 10.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7879 8.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5917 6.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 5.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4890 6.0414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 6.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 7.4222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 5.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 4.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9218 5.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1208 3.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8178 2.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1768 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1768 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8178 -2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1207 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1261 -4.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -5.5095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 -6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -5.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 -4.6574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1208 -3.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1083 -4.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 -2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2305 -2.7453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4693 -4.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8701 -4.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1057 -6.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9406 -7.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5399 -6.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 -5.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1734 -8.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2932 -9.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0063 -9.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2368 -11.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0684 -12.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6695 -11.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -10.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6073 -9.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3681 0.8947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 2.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2326 2.7398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3939 1.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7983 2.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9570 1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7114 -0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3071 -0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1484 0.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1207 3.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1261 4.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9218 5.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 -5.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7450 -6.9288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3026 -5.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
6 5 1 1
6 7 1 0
7 8 1 0
8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 1 6
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 2 0
36 31 1 0
34 37 1 0
37 38 2 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
43 44 2 0
44 39 1 0
29 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 1
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 50 1 0
48 56 1 0
56 57 1 0
57 6 1 0
57 58 2 0
20 59 1 0
59 60 2 0
59 61 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: 845.01 | Molecular Weight (Monoisotopic): 844.4483 | AlogP: 1.45 | #Rotatable Bonds: 10 |
| Polar Surface Area: 267.02 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 9 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.49 | CX Basic pKa: 10.49 | CX LogP: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 61 | QED Weighted: 0.15 | Np Likeness Score: 0.51 |
| 1. (2016) Macrocyclic insulin-degrading enzyme (IDE) inhibitors and uses thereof, |
Source(1):