ID: ALA58051

Max Phase: Preclinical

Molecular Formula: C22H18FN3O5

Molecular Weight: 423.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2oc4ccccc4n23)CC1

Standard InChI:  InChI=1S/C22H18FN3O5/c1-12(27)24-6-8-25(9-7-24)17-11-16-13(10-14(17)23)20(28)19(22(29)30)21-26(16)15-4-2-3-5-18(15)31-21/h2-5,10-11H,6-9H2,1H3,(H,29,30)

Standard InChI Key:  OQMSYDAMLLAQKT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 423.40

Molecular Weight (Monoisotopic): 423.1230

AlogP: 2.70

#Rotatable Bonds: 2

Polar Surface Area: 95.47

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.94

CX Basic pKa:

CX LogP: 2.37

CX LogD: 0.90

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.74

References

1. Kim DH, Chung SJ, Yeon SW.  (1995)  3-Fluoro-2-(4-methylpiperazin-1-yl)-5,12-dihydro-5-oxobenzoxazolo[3,2-a]quinoline-6-carboxylic acid: Synthesis and In vitro cytotoxic activity,  5  (17): [10.1016/0960-894X(95)00338-T]

Source

Source(1):

• Scientific Literature