ID: ALA4632875

Max Phase: Preclinical

Molecular Formula: C24H25FN4O5

Molecular Weight: 468.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CO/N=C(/CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccco1

Standard InChI:  InChI=1S/C24H25FN4O5/c1-33-26-19(22-3-2-10-34-22)14-27-6-8-28(9-7-27)21-12-20-16(11-18(21)25)23(30)17(24(31)32)13-29(20)15-4-5-15/h2-3,10-13,15H,4-9,14H2,1H3,(H,31,32)/b26-19-

Standard InChI Key:  CZXHVGXWEAPQIF-XHPQRKPJSA-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: 468.49

Molecular Weight (Monoisotopic): 468.1809

AlogP: 2.94

#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: 5.67

CX Basic pKa: 4.87

CX LogP: 2.22

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.07

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