ID: ALA1651122

Max Phase: Preclinical

Molecular Formula: C22H22FN7O6S

Molecular Weight: 531.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nnc(-c5ccc([N+](=O)[O-])o5)s4)CC3)c(F)c2)C(=O)O1

Standard InChI:  InChI=1S/C22H22FN7O6S/c1-13(31)24-11-15-12-29(22(32)35-15)14-2-3-17(16(23)10-14)27-6-8-28(9-7-27)21-26-25-20(37-21)18-4-5-19(36-18)30(33)34/h2-5,10,15H,6-9,11-12H2,1H3,(H,24,31)/t15-/m0/s1

Standard InChI Key:  YWEQPIALAMMLPB-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: 531.53

Molecular Weight (Monoisotopic): 531.1336

AlogP: 2.63

#Rotatable Bonds: 7

Polar Surface Area: 147.18

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.94

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