ID: ALA2414968

Max Phase: Preclinical

Molecular Formula: C26H26FN9O8

Molecular Weight: 611.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(C[C@H]2CN(c3ccc(N4CCN(C(=O)CNC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)CC4)c(F)c3)C(=O)O2)nn1

Standard InChI:  InChI=1S/C26H26FN9O8/c1-16-13-33(30-29-16)14-21-15-34(26(39)44-21)18-2-3-23(22(27)11-18)31-4-6-32(7-5-31)24(37)12-28-25(38)17-8-19(35(40)41)10-20(9-17)36(42)43/h2-3,8-11,13,21H,4-7,12,14-15H2,1H3,(H,28,38)/t21-/m0/s1

Standard InChI Key:  MKPKDURMEAJEOQ-NRFANRHFSA-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: 611.55

Molecular Weight (Monoisotopic): 611.1888

AlogP: 1.65

#Rotatable Bonds: 9

Polar Surface Area: 199.18

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.29

CX Basic pKa: 0.58

CX LogP: 1.52

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -1.87

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