ID: ALA2030774

Max Phase: Preclinical

Molecular Formula: C26H35FN4O6

Molecular Weight: 518.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCC4(CC3)C3CCC4N(C(=O)OC(C)(C)C)O3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C26H35FN4O6/c1-16(32)28-14-18-15-30(23(33)35-18)17-5-6-20(19(27)13-17)29-11-9-26(10-12-29)21-7-8-22(26)37-31(21)24(34)36-25(2,3)4/h5-6,13,18,21-22H,7-12,14-15H2,1-4H3,(H,28,32)/t18-,21?,22?/m0/s1

Standard InChI Key:  CLLQCZDASJZQQE-XTWGIRIWSA-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: 518.59

Molecular Weight (Monoisotopic): 518.2541

AlogP: 3.59

#Rotatable Bonds: 4

Polar Surface Area: 100.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.52

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.65

Np Likeness Score: -0.69

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