ID: ALA4648280

Max Phase: Preclinical

Molecular Formula: C29H30FN5O5S

Molecular Weight: 579.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(N2CCN(CC(=O)Nc3nc4c(C)cccc4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C29H30FN5O5S/c1-15-5-4-6-21-23(15)32-29(41-21)31-22(36)14-33-9-10-34(12-16(33)2)25-20(30)11-18-24(27(25)40-3)35(17-7-8-17)13-19(26(18)37)28(38)39/h4-6,11,13,16-17H,7-10,12,14H2,1-3H3,(H,38,39)(H,31,32,36)

Standard InChI Key:  VBZSPIBFEFLCGO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 579.65

Molecular Weight (Monoisotopic): 579.1952

AlogP: 4.25

#Rotatable Bonds: 7

Polar Surface Area: 117.00

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.54

CX Basic pKa: 4.45

CX LogP: 4.21

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.33

Np Likeness Score: -1.46

References

1. Suaifan GARY, Mohammed AAM..  (2019)  Fluoroquinolones structural and medicinal developments (2013-2018): Where are we now?,  27  (14): [PMID:31182257] [10.1016/j.bmc.2019.05.038]

Source

Source(1):

• Scientific Literature