ID: ALA3273976
Chembl Id: CHEMBL3273976
PubChem CID: 90643780
Max Phase: Preclinical
Molecular Formula: C29H38Cl2FNO7
Molecular Weight: 602.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)N(CCCl)CCCl)O1
Standard InChI: InChI=1S/C29H38Cl2FNO7/c1-25(2)39-23-14-20-19-6-5-17-13-18(34)7-8-26(17,3)28(19,32)21(35)15-27(20,4)29(23,40-25)22(36)16-38-24(37)33(11-9-30)12-10-31/h7-8,13,19-21,23,35H,5-6,9-12,14-16H2,1-4H3/t19-,20-,21-,23+,26-,27-,28-,29+/m0/s1
Standard InChI Key: FACWRFJFXCBAEV-GIHRJZAFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 602.53 | Molecular Weight (Monoisotopic): 601.2009 | AlogP: 4.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.00 | CX Basic pKa: ┄ | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 40 | QED Weighted: 0.43 | Np Likeness Score: 1.55 |
| 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] |
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