ID: ALA2413098

Max Phase: Preclinical

Molecular Formula: C21H23F4N7O4

Molecular Weight: 513.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)C(F)(F)F)CC4)c(F)c3)C(=O)O2)nn1

Standard InChI:  InChI=1S/C21H23F4N7O4/c1-13-10-31(28-27-13)11-15-12-32(20(35)36-15)14-2-3-17(16(22)8-14)29-4-6-30(7-5-29)18(33)9-26-19(34)21(23,24)25/h2-3,8,10,15H,4-7,9,11-12H2,1H3,(H,26,34)/t15-/m0/s1

Standard InChI Key:  LJQVAYQRVDASPZ-HNNXBMFYSA-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: 513.45

Molecular Weight (Monoisotopic): 513.1748

AlogP: 1.08

#Rotatable Bonds: 6

Polar Surface Area: 112.90

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.50

CX Basic pKa: 0.66

CX LogP: 0.91

CX LogD: 0.24

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.58

Np Likeness Score: -1.88

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