ID: ALA2414957

Max Phase: Preclinical

Molecular Formula: C24H32FN7O5

Molecular Weight: 517.56

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H32FN7O5/c1-16-13-31(28-27-16)14-18-15-32(23(35)36-18)17-5-6-20(19(25)11-17)29-7-9-30(10-8-29)21(33)12-26-22(34)37-24(2,3)4/h5-6,11,13,18H,7-10,12,14-15H2,1-4H3,(H,26,34)/t18-/m0/s1

Standard InChI Key:  LMSKZADFYJZRJA-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: 517.56

Molecular Weight (Monoisotopic): 517.2449

AlogP: 1.92

#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: 0.66

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.62

Np Likeness Score: -1.86

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