| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3273977
Max Phase: Preclinical
Molecular Formula: C26H37Cl2NO6
Molecular Weight: 530.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)N(CCCl)CCCl
Standard InChI: InChI=1S/C26H37Cl2NO6/c1-24-7-5-17(30)13-16(24)3-4-18-19-6-8-26(34,25(19,2)14-20(31)22(18)24)21(32)15-35-23(33)29(11-9-27)12-10-28/h13,18-20,22,31,34H,3-12,14-15H2,1-2H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1
Standard InChI Key: IQGFQUCPOMICOL-OKKNSTDLSA-N
Associated Targets(non-human)
L929 (3802 Activities)
Nr3c1 Glucocorticoid receptor (140 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 530.49 | Molecular Weight (Monoisotopic): 529.1998 | AlogP: 3.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.53 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: 1.53 |
References
| 1. El Masry AH, Braun VC, Nielsen CJ, Pratt WB.. (1977) Synthesis and biological action of two glucocorticoid alkylating agents., 20 (9): [PMID:926113] [10.1021/jm00219a005] |
Source
Source(1):