ID: ALA2414956

Max Phase: Preclinical

Molecular Formula: C23H30FN7O5

Molecular Weight: 503.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1

Standard InChI:  InChI=1S/C23H30FN7O5/c1-23(2,3)36-21(33)25-13-20(32)29-10-8-28(9-11-29)19-5-4-16(12-18(19)24)31-15-17(35-22(31)34)14-30-7-6-26-27-30/h4-7,12,17H,8-11,13-15H2,1-3H3,(H,25,33)/t17-/m0/s1

Standard InChI Key:  GTERFLVXXALSOR-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: 503.54

Molecular Weight (Monoisotopic): 503.2292

AlogP: 1.62

#Rotatable Bonds: 6

Polar Surface Area: 122.13

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.36

CX Basic pKa: 0.78

CX LogP: 1.32

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.63

Np Likeness Score: -1.91

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