ID: ALA2030775

Max Phase: Preclinical

Molecular Formula: C24H33FN4O5

Molecular Weight: 476.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1OC2CCC1C21CCN(c2ccc(N3C[C@H](CN)OC3=O)cc2F)CC1

Standard InChI:  InChI=1S/C24H33FN4O5/c1-23(2,3)33-22(31)29-19-6-7-20(34-29)24(19)8-10-27(11-9-24)18-5-4-15(12-17(18)25)28-14-16(13-26)32-21(28)30/h4-5,12,16,19-20H,6-11,13-14,26H2,1-3H3/t16-,19?,20?/m0/s1

Standard InChI Key:  PPLIFGHJAYECJA-DZIBYMRMSA-N

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

Properties

Molecular Weight: 476.55

Molecular Weight (Monoisotopic): 476.2435

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 97.57

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.22

CX LogP: 2.72

CX LogD: 0.91

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.71

Np Likeness Score: -0.54

References

1. Ji C, Lin W, Moraski GC, Thanassi JA, Pucci MJ, Franzblau SG, Möllmann U, Miller MJ..  (2012)  Syntheses and biological studies of novel spiropiperazinyl oxazolidinone antibacterial agents using a spirocyclic diene derived acylnitroso Diels-Alder reaction.,  20  (11): [PMID:22560837] [10.1016/j.bmc.2012.04.026]

Source

Source(1):

• Scientific Literature