ID: ALA4469313

Max Phase: Preclinical

Molecular Formula: C26H23FN4O5

Molecular Weight: 490.49

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1C(=O)N(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C26H23FN4O5/c27-19-11-17-21(30(15-5-6-15)13-18(23(17)32)26(35)36)12-22(19)29-9-7-28(8-10-29)14-31-20-4-2-1-3-16(20)24(33)25(31)34/h1-4,11-13,15H,5-10,14H2,(H,35,36)

Standard InChI Key:  UBUODDFHCHLKJK-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: 490.49

Molecular Weight (Monoisotopic): 490.1652

AlogP: 2.48

#Rotatable Bonds: 5

Polar Surface Area: 103.16

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.57

CX Basic pKa: 3.31

CX LogP: 2.69

CX LogD: 0.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.55

Np Likeness Score: -0.98

References

1. Xu Z, Zhao SJ, Lv ZS, Gao F, Wang Y, Zhang F, Bai L, Deng JL..  (2019)  Fluoroquinolone-isatin hybrids and their biological activities.,  162  [PMID:30453247] [10.1016/j.ejmech.2018.11.032]

2. Guo H..  (2019)  Isatin derivatives and their anti-bacterial activities.,  164  [PMID:30654239] [10.1016/j.ejmech.2018.12.017]

Source

Source(1):

• Scientific Literature