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ID: ALA3350835
Max Phase: Preclinical
Molecular Formula: C27H38O3
Molecular Weight: 410.60
Molecule Type: Small molecule
Associated Items:
ID: ALA3350835
Max Phase: Preclinical
Molecular Formula: C27H38O3
Molecular Weight: 410.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1/C(=C/C=C2/CCC[C@]3(C)C([C@H](C)CC#CC(C)(C)O)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
Standard InChI: InChI=1S/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10-,21-11+/t18-,22-,24+,25+,27-/m1/s1
Standard InChI Key: JKFZMIQMKFWJAY-IAYXMBMJSA-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: 410.60 | Molecular Weight (Monoisotopic): 410.2821 | AlogP: 4.85 | #Rotatable Bonds: 3 |
Polar Surface Area: 60.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.69 | CX LogD: 3.69 |
Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: 2.14 |
1. Zhou X, Zhu GD, Van Haver D, Vandewalle M, De Clercq PJ, Verstuyf A, Bouillon R.. (1999) Synthesis, biological activity, and conformational analysis of four seco-D-15,19-bisnor-1alpha,25-dihydroxyvitamin D analogues, diastereomeric at C17 and C20., 42 (18): [PMID:10479287] [10.1021/jm980736v] |
Source(1):