ID: ALA4473074

Max Phase: Preclinical

Molecular Formula: C27H26F2N4O5

Molecular Weight: 524.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CN4C(=O)C(=O)c5cc(C)ccc54)C(C)C3)c(F)c21

Standard InChI:  InChI=1S/C27H26F2N4O5/c1-4-30-12-18(27(37)38)24(34)17-10-19(28)23(21(29)22(17)30)31-7-8-32(15(3)11-31)13-33-20-6-5-14(2)9-16(20)25(35)26(33)36/h5-6,9-10,12,15H,4,7-8,11,13H2,1-3H3,(H,37,38)

Standard InChI Key:  KSILTVBXQBGZLG-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: 524.52

Molecular Weight (Monoisotopic): 524.1871

AlogP: 3.00

#Rotatable Bonds: 5

Polar Surface Area: 103.16

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.46

CX Basic pKa: 3.10

CX LogP: 3.65

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.51

Np Likeness Score: -0.90

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]

Source

Source(1):

• Scientific Literature