ID: ALA1651123

Max Phase: Preclinical

Molecular Formula: C22H24FN9O5S

Molecular Weight: 545.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ncc([N+](=O)[O-])n5C)s4)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C22H24FN9O5S/c1-13(33)24-10-15-12-31(22(34)37-15)14-3-4-17(16(23)9-14)29-5-7-30(8-6-29)21-27-26-20(38-21)19-25-11-18(28(19)2)32(35)36/h3-4,9,11,15H,5-8,10,12H2,1-2H3,(H,24,33)/t15-/m0/s1

Standard InChI Key:  YSAHGILSATXGGI-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: 545.56

Molecular Weight (Monoisotopic): 545.1605

AlogP: 1.77

#Rotatable Bonds: 7

Polar Surface Area: 151.86

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.41

CX LogP: 1.59

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.83

References

1. Khalaj A, Nakhjiri M, Negahbani AS, Samadizadeh M, Firoozpour L, Rajabalian S, Samadi N, Faramarzi MA, Adibpour N, Shafiee A, Foroumadi A..  (2011)  Discovery of a novel nitroimidazolyl-oxazolidinone hybrid with potent anti Gram-positive activity: Synthesis and antibacterial evaluation.,  46  (1): [PMID:21071113] [10.1016/j.ejmech.2010.10.015]

Source

Source(1):

• Scientific Literature