ID: ALA2335461
PubChem CID: 71654223
Max Phase: Preclinical
Molecular Formula: C36H66N12O8
Molecular Weight: 795.00
Molecule Type: Protein
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C36H66N12O8/c1-22(2)20-26(31(52)43-21-29(49)50)46-32(53)24(11-4-6-16-38)44-33(54)27-13-8-18-47(27)35(56)28-14-9-19-48(28)34(55)25(12-7-17-42-36(40)41)45-30(51)23(39)10-3-5-15-37/h22-28H,3-21,37-39H2,1-2H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)(H,49,50)(H4,40,41,42)/t23-,24-,25-,26-,27-,28-/m0/s1
Standard InChI Key: DQZNWQDPVLNSDM-QUQVWLGBSA-N
Molfile:
RDKit 2D
56 57 0 0 0 0 0 0 0 0999 V2000
7.2562 -11.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9931 -11.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3567 -10.1048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0414 -10.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6778 -11.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6255 -12.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3144 -13.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0515 -12.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0996 -11.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5577 -6.8156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8730 -6.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9213 -5.5426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -6.7311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7784 -10.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8307 -9.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2525 -9.4590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5678 -9.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1419 -8.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1943 -8.0929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5054 -7.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6159 -8.1817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.2573 -7.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8781 -7.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2185 -8.1722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2468 -6.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9709 -7.5562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3579 -6.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3183 -8.9873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9912 -9.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4195 -9.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7095 -9.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0298 -10.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7155 -9.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1486 -10.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7095 -8.2021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4234 -7.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7175 -6.5649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4234 -6.9695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1444 -8.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8503 -7.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5692 -8.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5692 -9.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2738 -9.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1458 -6.5536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1458 -5.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8651 -4.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8651 -5.3245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4409 -5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4409 -4.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1606 -4.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7365 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5888 -5.7412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5888 -6.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9977 -6.5746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2932 -6.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2932 -7.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 14 1 0
17 21 1 0
24 28 1 0
31 35 1 0
38 44 1 0
47 52 1 0
55 56 1 0
2 1 1 6
2 4 1 0
4 3 2 0
2 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
10 11 1 0
11 12 1 0
11 13 2 0
15 14 1 1
15 17 1 0
17 16 2 0
15 18 1 0
18 19 1 0
19 20 1 0
20 10 1 0
21 22 1 0
22 24 1 1
24 23 2 0
22 25 1 0
26 27 1 0
27 25 1 0
26 21 1 0
28 29 1 0
29 31 1 6
31 30 2 0
29 32 1 0
33 34 1 0
34 32 1 0
33 28 1 0
36 35 1 6
36 38 1 0
38 37 2 0
36 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
45 44 1 1
45 47 1 0
47 46 2 0
45 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
52 53 1 0
53 55 1 0
55 54 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: 795.00 | Molecular Weight (Monoisotopic): 794.5127 | AlogP: -2.48 | #Rotatable Bonds: 25 |
| Polar Surface Area: 334.28 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.92 | CX Basic pKa: 13.31 | CX LogP: -5.58 | CX LogD: -11.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 56 | QED Weighted: 0.03 | Np Likeness Score: 0.08 |
| 1. Gomez-Monterrey I, Sala M, Rusciano MR, Monaco S, Maione AS, Iaccarino G, Tortorella P, D'Ursi AM, Scrima M, Carotenuto A, De Rosa G, Bertamino A, Vernieri E, Grieco P, Novellino E, Illario M, Campiglia P.. (2013) Characterization of a selective CaMKII peptide inhibitor., 62 [PMID:23395965] [10.1016/j.ejmech.2012.12.053] |
Source(1):