ID: ALA2414959

Max Phase: Preclinical

Molecular Formula: C21H26FN7O4

Molecular Weight: 459.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H26FN7O4/c1-14-11-28(25-24-14)12-17-13-29(21(32)33-17)16-3-4-19(18(22)9-16)26-5-7-27(8-6-26)20(31)10-23-15(2)30/h3-4,9,11,17H,5-8,10,12-13H2,1-2H3,(H,23,30)/t17-/m0/s1

Standard InChI Key:  XUIFMEUZRFZPAX-KRWDZBQOSA-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: 459.48

Molecular Weight (Monoisotopic): 459.2030

AlogP: 0.54

#Rotatable Bonds: 6

Polar Surface Area: 112.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa: 0.66

CX LogP: -0.22

CX LogD: -0.22

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.67

Np Likeness Score: -1.94

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