ID: ALA2414962

Max Phase: Preclinical

Molecular Formula: C24H30FN7O6

Molecular Weight: 531.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1

Standard InChI:  InChI=1S/C24H30FN7O6/c1-3-37-23(35)11-21(33)26-12-22(34)30-8-6-29(7-9-30)20-5-4-17(10-19(20)25)32-15-18(38-24(32)36)14-31-13-16(2)27-28-31/h4-5,10,13,18H,3,6-9,11-12,14-15H2,1-2H3,(H,26,33)/t18-/m0/s1

Standard InChI Key:  QUQXJXAOMZNUDR-SFHVURJKSA-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: 531.55

Molecular Weight (Monoisotopic): 531.2242

AlogP: 0.47

#Rotatable Bonds: 9

Polar Surface Area: 139.20

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.32

CX Basic pKa: 0.66

CX LogP: 0.18

CX LogD: 0.18

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -1.75

References

1. Phillips OA, Udo EE, Abdel-Hamid ME, Varghese R..  (2013)  Synthesis and antibacterial activities of N-substituted-glycinyl 1H-1,2,3-triazolyl oxazolidinones.,  66  [PMID:23811087] [10.1016/j.ejmech.2013.05.041]

Source

Source(1):

• Scientific Literature