My Cart
You have no items in your shopping cart.
ID: ALA3427538
Chembl Id: CHEMBL3427538
PubChem CID: 86298214
Max Phase: Preclinical
Molecular Formula: C28H42N2O2
Molecular Weight: 438.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4ncc5c4CCCC5)CC[C@@H]32)C1
Standard InChI: InChI=1S/C28H42N2O2/c1-27(32)13-11-20-18(15-27)7-8-22-21(20)12-14-28(2)23(22)9-10-24(28)26(31)17-30-25-6-4-3-5-19(25)16-29-30/h16,18,20-24,32H,3-15,17H2,1-2H3/t18-,20+,21-,22-,23+,24-,27-,28+/m1/s1
Standard InChI Key: QYEIQYJLVREYBI-MOYGJMECSA-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 |
---|
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 |
Molecular Weight: 438.66 | Molecular Weight (Monoisotopic): 438.3246 | AlogP: 5.35 | #Rotatable Bonds: 3 |
Polar Surface Area: 55.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 2.72 | CX LogP: 5.29 | CX LogD: 5.29 |
Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.69 | Np Likeness Score: 0.90 |
1. Martinez Botella G, Salituro FG, Harrison BL, Beresis RT, Bai Z, Shen K, Belfort GM, Loya CM, Ackley MA, Grossman SJ, Hoffmann E, Jia S, Wang J, Doherty JJ, Robichaud AJ.. (2015) Neuroactive Steroids. 1. Positive Allosteric Modulators of the (γ-Aminobutyric Acid)A Receptor: Structure-Activity Relationships of Heterocyclic Substitution at C-21., 58 (8): [PMID:25799373] [10.1021/acs.jmedchem.5b00032] |
Source(1):