ID: ALA187796

Max Phase: Preclinical

Molecular Formula: C22H26F2N4O3

Molecular Weight: 432.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(N2C[C@H]3CCC[C@@H](N)[C@H]3C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12

Standard InChI:  InChI=1S/C22H26F2N4O3/c1-9-19-16(21(29)12(22(30)31)8-28(19)15-5-13(15)23)18(26)17(24)20(9)27-6-10-3-2-4-14(25)11(10)7-27/h8,10-11,13-15H,2-7,25-26H2,1H3,(H,30,31)/t10-,11+,13+,14-,15-/m1/s1

Standard InChI Key:  SXRKWXPUDGZSID-ZVJHWVFESA-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: 432.47

Molecular Weight (Monoisotopic): 432.1973

AlogP: 2.58

#Rotatable Bonds: 3

Polar Surface Area: 114.58

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.88

CX Basic pKa: 9.89

CX LogP: 0.01

CX LogD: 0.01

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: 0.36

References

1. Inagaki H, Takahashi H, Takemura M..  (2004)  Synthesis and antibacterial activity of novel 6-fluoro-1-[(1R,2S)-2-fluorocyclopropan-1-yl]-4-oxoquinoline-3-carboxylic acids bearing cyclopropane-fused 2-amino-8-azabicyclo[4.3.0]nonan-8-yl substituents at the C-7 position.,  14  (20): [PMID:15380226] [10.1016/j.bmcl.2004.07.064]

Source

Source(1):

• Scientific Literature