ID: ALA1078883
Chembl Id: CHEMBL1078883
Max Phase: Preclinical
Molecular Formula: C26H44O4
Molecular Weight: 420.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)[C@H](O)[C@@H](O)C3)CCC[C@]12C
Standard InChI: InChI=1S/C26H44O4/c1-17(7-5-13-25(2,3)30)20-11-12-21-19(8-6-14-26(20,21)4)10-9-18-15-22(27)24(29)23(28)16-18/h9-10,17,20-24,27-30H,5-8,11-16H2,1-4H3/b18-9-,19-10+/t17-,20-,21+,22+,23-,24-,26-/m1/s1
Standard InChI Key: CAGYDFRJDSWOLS-LWMHVRHHSA-N
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| 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 |
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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: 420.63 | Molecular Weight (Monoisotopic): 420.3240 | AlogP: 4.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.11 | CX Basic pKa: ┄ | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: 2.16 |
| 1. Sánchez-Abella L, Fernández S, Verstuyf A, Verlinden L, Gotor V, Ferrero M.. (2009) Synthesis, conformational analysis, and biological evaluation of 19-nor-vitamin D3 analogues with A-ring modifications., 52 (19): [PMID:19739672] [10.1021/jm900711d] |
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