ID: ALA2414964

Max Phase: Preclinical

Molecular Formula: C24H30FN7O5

Molecular Weight: 515.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)C5CCCO5)CC4)c(F)c3)C(=O)O2)nn1

Standard InChI:  InChI=1S/C24H30FN7O5/c1-16-13-31(28-27-16)14-18-15-32(24(35)37-18)17-4-5-20(19(25)11-17)29-6-8-30(9-7-29)22(33)12-26-23(34)21-3-2-10-36-21/h4-5,11,13,18,21H,2-3,6-10,12,14-15H2,1H3,(H,26,34)/t18-,21?/m0/s1

Standard InChI Key:  OTSUIQRVNQSAAB-YMXDCFFPSA-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: 515.55

Molecular Weight (Monoisotopic): 515.2292

AlogP: 0.69

#Rotatable Bonds: 7

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: 12.16

CX Basic pKa: 0.58

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.57

Np Likeness Score: -1.82

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