2,3-didodecanamidopropanoic acid
ID: ALA4474347
PubChem CID: 155536867
Max Phase: Preclinical
Molecular Formula: C27H52N2O4
Molecular Weight: 468.72
Molecule Type: Unknown
Associated Items:
This compound is not in our inventory system
Names and Identifiers
Canonical SMILES: CCCCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCCCC)C(=O)O
Standard InChI: InChI=1S/C27H52N2O4/c1-3-5-7-9-11-13-15-17-19-21-25(30)28-23-24(27(32)33)29-26(31)22-20-18-16-14-12-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)
Standard InChI Key: OPUSOFDGUXUWHE-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 32 0 0 0 0 0 0 0 0999 V2000
26.7960 -14.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.5105 -14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.2249 -14.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5105 -13.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0815 -14.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7960 -15.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0815 -16.1085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.3671 -14.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6526 -14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3671 -15.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9381 -14.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2237 -14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5092 -14.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7946 -14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0802 -14.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3657 -14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6512 -14.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9368 -14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0815 -16.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3671 -17.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6526 -16.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9381 -17.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2237 -16.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5092 -17.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7946 -16.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0802 -17.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3657 -16.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6512 -17.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7960 -17.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2223 -14.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5078 -14.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9368 -16.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2223 -17.3460 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
6 7 1 0
5 8 1 0
8 9 1 0
8 10 2 0
9 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
7 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 1 0
19 29 2 0
18 30 1 0
30 31 1 0
28 32 1 0
32 33 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: 468.72 | Molecular Weight (Monoisotopic): 468.3927 | AlogP: 6.51 | #Rotatable Bonds: 24 |
| 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: 3.98 | CX Basic pKa: ┄ | CX LogP: 7.31 | CX LogD: 4.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.14 | 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):