ID: ALA2414967

Max Phase: Preclinical

Molecular Formula: C25H24FN9O8

Molecular Weight: 597.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C25H24FN9O8/c26-21-12-17(33-15-20(43-25(33)38)14-32-4-3-28-29-32)1-2-22(21)30-5-7-31(8-6-30)23(36)13-27-24(37)16-9-18(34(39)40)11-19(10-16)35(41)42/h1-4,9-12,20H,5-8,13-15H2,(H,27,37)/t20-/m0/s1

Standard InChI Key:  LKLQMNWBEQSGSX-FQEVSTJZSA-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: 597.52

Molecular Weight (Monoisotopic): 597.1732

AlogP: 1.34

#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: 0.72

CX LogP: 1.38

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: -1.92

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