10-(Pentyloxy)decanoic acid
ID: ALA2397323
PubChem CID: 71723585
Max Phase: Preclinical
Molecular Formula: C15H30O3
Molecular Weight: 258.40
Molecule Type: Small molecule
Associated Items:
This compound is not in our inventory system
ID: ALA2397323
PubChem CID: 71723585
Max Phase: Preclinical
Molecular Formula: C15H30O3
Molecular Weight: 258.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCOCCCCCCCCCC(=O)O
Standard InChI: InChI=1S/C15H30O3/c1-2-3-10-13-18-14-11-8-6-4-5-7-9-12-15(16)17/h2-14H2,1H3,(H,16,17)
Standard InChI Key: TYZFJAUBALNNSQ-UHFFFAOYSA-N
Molfile:
RDKit 2D 18 17 0 0 0 0 0 0 0 0999 V2000 19.4208 -10.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4208 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7121 -11.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0034 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2948 -11.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5861 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8774 -11.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1688 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4601 -11.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7514 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0428 -11.4170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3341 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6254 -11.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9168 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2081 -11.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4994 -11.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7121 -9.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1294 -9.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 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 1 17 2 0 1 18 1 0 M END
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: 258.40 | Molecular Weight (Monoisotopic): 258.2195 | AlogP: 4.40 | #Rotatable Bonds: 14 |
Polar Surface Area: 46.53 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 4.95 | CX Basic pKa: ┄ | CX LogP: 4.56 | CX LogD: 2.15 |
Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: 0.23 |
1. Marshall AJ, Lin JM, Grey A, Reid IR, Cornish J, Denny WA.. (2013) Long-chain triazolyl acids as inhibitors of osteoclastogenesis., 21 (14): [PMID:23726411] [10.1016/j.bmc.2013.05.013] |
Source(1):