ID: ALA4635095

Max Phase: Preclinical

Molecular Formula: C23H25FN4O5

Molecular Weight: 456.47

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H25FN4O5/c1-3-27-13-16(23(30)31)22(29)15-11-17(24)20(12-19(15)27)28-8-6-26(7-9-28)14-18(25-32-2)21-5-4-10-33-21/h4-5,10-13H,3,6-9,14H2,1-2H3,(H,30,31)/b25-18-

Standard InChI Key:  WOKJRJHQTHZROQ-BWAHOGKJSA-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: 456.47

Molecular Weight (Monoisotopic): 456.1809

AlogP: 2.62

#Rotatable Bonds: 7

Polar Surface Area: 100.51

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.68

CX Basic pKa: 4.88

CX LogP: 2.12

CX LogD: 0.69

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.25

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