ID: ALA4644055

Max Phase: Preclinical

Molecular Formula: C22H23FN4O5

Molecular Weight: 442.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccco4)CC3)cc21

Standard InChI:  InChI=1S/C22H23FN4O5/c1-2-26-12-15(22(29)30)21(28)14-10-16(23)19(11-18(14)26)27-7-5-25(6-8-27)13-17(24-31)20-4-3-9-32-20/h3-4,9-12,31H,2,5-8,13H2,1H3,(H,29,30)/b24-17-

Standard InChI Key:  RBKZCTFGDRKBRR-ULJHMMPZSA-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: 442.45

Molecular Weight (Monoisotopic): 442.1652

AlogP: 2.45

#Rotatable Bonds: 6

Polar Surface Area: 111.51

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.62

CX Basic pKa: 4.79

CX LogP: 1.76

CX LogD: -0.53

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.28

References

1. Gao F, Zhang X, Wang T, Xiao J..  (2019)  Quinolone hybrids and their anti-cancer activities: An overview.,  165  [PMID:30660827] [10.1016/j.ejmech.2019.01.017]

Source

Source(1):

• Scientific Literature