My Cart
You have no items in your shopping cart.
ID: ALA3764068
Chembl Id: CHEMBL3764068
PubChem CID: 127038549
Max Phase: Preclinical
Molecular Formula: C15H26O3
Molecular Weight: 254.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@@H]1CC[C@H](CO)[C@]12CC[C@@](C)(O)[C@H]1O[C@H]12
Standard InChI: InChI=1S/C15H26O3/c1-9(2)11-5-4-10(8-16)15(11)7-6-14(3,17)12-13(15)18-12/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13-,14-,15-/m1/s1
Standard InChI Key: HCQILPTZDJSPJO-YXJLRHLOSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 254.37 | Molecular Weight (Monoisotopic): 254.1882 | AlogP: 1.96 | #Rotatable Bonds: 2 |
Polar Surface Area: 52.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 13.96 | CX Basic pKa: ┄ | CX LogP: 1.69 | CX LogD: 1.69 |
Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: 2.82 |
1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F.. (2016) Synthesis and evaluation of colletoic acid core derivatives., 110 [PMID:26820555] [10.1016/j.ejmech.2016.01.027] |
Source(1):