2,4-didodecanamidobutanoic acid
ID: ALA4550912
PubChem CID: 155555323
Max Phase: Preclinical
Molecular Formula: C28H54N2O4
Molecular Weight: 482.75
Molecule Type: Unknown
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCC(=O)NCCC(NC(=O)CCCCCCCCCCC)C(=O)O
Standard InChI: InChI=1S/C28H54N2O4/c1-3-5-7-9-11-13-15-17-19-21-26(31)29-24-23-25(28(33)34)30-27(32)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)
Standard InChI Key: UQURCGHBYXUQCS-UHFFFAOYSA-N
Molfile:
RDKit 2D
34 33 0 0 0 0 0 0 0 0999 V2000
42.5586 -14.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.2731 -14.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.9875 -14.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.2731 -13.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.8441 -14.4251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42.5586 -15.6626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1297 -14.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4152 -14.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1297 -15.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.7007 -14.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9863 -14.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2718 -14.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5573 -14.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8427 -14.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1283 -14.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4138 -14.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6993 -14.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9849 -14.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2704 -14.4251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8441 -16.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8441 -16.9001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.1297 -17.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.1297 -18.1376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.4152 -16.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7007 -17.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.9863 -16.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2718 -17.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5573 -16.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.8427 -17.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1283 -16.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4138 -17.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6993 -16.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9849 -17.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.2704 -16.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 0
1 5 1 0
1 6 1 0
5 7 1 0
7 8 1 0
7 9 2 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
6 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
M ENDAlternative Forms
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 482.75 | Molecular Weight (Monoisotopic): 482.4084 | AlogP: 6.90 | #Rotatable Bonds: 25 |
| Polar Surface Area: 95.50 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: ┄ | CX LogP: 7.37 | CX LogD: 4.21 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.12 | Np Likeness Score: 0.01 |
References
| 1. Stachurski O, Neubauer D, Małuch I, Wyrzykowski D, Bauer M, Bartoszewska S, Kamysz W, Sikorska E.. (2019) Effect of self-assembly on antimicrobial activity of double-chain short cationic lipopeptides., 27 (23): [PMID:31668583] [10.1016/j.bmc.2019.115129] |
Source
Source(1):