ID: ALA363725

Max Phase: Preclinical

Molecular Formula: C23H26F2N4O3

Molecular Weight: 444.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(N2C[C@H]3CC[C@H]4C[C@@]4(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/C23H26F2N4O3/c1-9-19-16(21(30)12(22(31)32)7-29(19)15-4-14(15)24)18(26)17(25)20(9)28-6-10-2-3-11-5-23(11,27)13(10)8-28/h7,10-11,13-15H,2-6,8,26-27H2,1H3,(H,31,32)/t10-,11+,13+,14+,15-,23+/m1/s1

Standard InChI Key:  MQSJWSMNALARNP-YXKLKYLKSA-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: 444.48

Molecular Weight (Monoisotopic): 444.1973

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: 9.76

CX LogP: -0.17

CX LogD: -0.17

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.63

Np Likeness Score: 0.52

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