ID: ALA4642694

Max Phase: Preclinical

Molecular Formula: C28H26Cl2FN5O5S

Molecular Weight: 634.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1c(N2CCN(CC(=O)Nc3nc4ccc(Cl)c(Cl)c4s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

Standard InChI:  InChI=1S/C28H26Cl2FN5O5S/c1-13-10-35(8-7-34(13)12-20(37)33-28-32-19-6-5-17(29)21(30)26(19)42-28)23-18(31)9-15-22(25(23)41-2)36(14-3-4-14)11-16(24(15)38)27(39)40/h5-6,9,11,13-14H,3-4,7-8,10,12H2,1-2H3,(H,39,40)(H,32,33,37)

Standard InChI Key:  PTOXBKVTNCKUCE-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: 634.52

Molecular Weight (Monoisotopic): 633.1016

AlogP: 5.25

#Rotatable Bonds: 7

Polar Surface Area: 117.00

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.53

CX Basic pKa: 4.38

CX LogP: 4.92

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -1.38

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