(3-(4-fluorophenyl)-2-oxooxazolidin-5-yl)methyl(1R,4aS)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

ID: ALA5276039

Max Phase: Preclinical

Molecular Formula: C30H36FNO4

Molecular Weight: 493.62

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2c(c1)CCC1[C@](C)(C(=O)OCC3CN(c4ccc(F)cc4)C(=O)O3)CCC[C@]21C

Standard InChI:  InChI=1S/C30H36FNO4/c1-19(2)20-6-12-25-21(16-20)7-13-26-29(25,3)14-5-15-30(26,4)27(33)35-18-24-17-32(28(34)36-24)23-10-8-22(31)9-11-23/h6,8-12,16,19,24,26H,5,7,13-15,17-18H2,1-4H3/t24?,26?,29-,30-/m1/s1

Standard InChI Key:  QAFLTTAMLUMEQU-MQBCCQJASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276039

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 493.62

Molecular Weight (Monoisotopic): 493.2628

AlogP: 6.53

#Rotatable Bonds: 5

Polar Surface Area: 55.84

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.45

CX LogD: 7.45

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: 0.61

References

1. Fernandes GFS, Scarim CB, Kim SH, Wu J, Castagnolo D..  (2023)  Oxazolidinones as versatile scaffolds in medicinal chemistry.,  14  (5): [PMID:37252095] [10.1039/d2md00415a]

Source

Source(1):

• Scientific Literature