2,4-didecanamidobutanoic acid
ID: ALA4472227
PubChem CID: 155535420
Max Phase: Preclinical
Molecular Formula: C24H46N2O4
Molecular Weight: 426.64
Molecule Type: Unknown
Associated Items:
This compound is not in our inventory system
ID: ALA4472227
PubChem CID: 155535420
Max Phase: Preclinical
Molecular Formula: C24H46N2O4
Molecular Weight: 426.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCCCC(=O)NCCC(NC(=O)CCCCCCCCC)C(=O)O
Standard InChI: InChI=1S/C24H46N2O4/c1-3-5-7-9-11-13-15-17-22(27)25-20-19-21(24(29)30)26-23(28)18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)
Standard InChI Key: PZWUGBRXZFLVQO-UHFFFAOYSA-N
Molfile:
RDKit 2D 30 29 0 0 0 0 0 0 0 0999 V2000 11.4667 -23.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1812 -22.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8956 -23.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1812 -21.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7522 -22.7585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4667 -23.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0378 -23.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 -22.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0378 -23.9960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 -23.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 -22.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -23.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 -22.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -23.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -22.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -23.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -22.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7522 -24.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7522 -25.2335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0378 -25.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0378 -26.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3233 -25.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6088 -25.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 -25.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1799 -25.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 -25.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 -25.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0365 -25.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -25.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6075 -25.2335 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 6 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 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 28 29 1 0 29 30 1 0 M END
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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 426.64 | Molecular Weight (Monoisotopic): 426.3458 | AlogP: 5.34 | #Rotatable Bonds: 21 |
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: 5.59 | CX LogD: 2.43 |
Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.22 | Np Likeness Score: 0.01 |
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] |
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