ID: ALA558822

Max Phase: Preclinical

Molecular Formula: C21H19ClFN3O4

Molecular Weight: 395.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2oc4ccccc4n23)CC1.Cl

Standard InChI:  InChI=1S/C21H18FN3O4.ClH/c1-23-6-8-24(9-7-23)16-11-15-12(10-13(16)22)19(26)18(21(27)28)20-25(15)14-4-2-3-5-17(14)29-20;/h2-5,10-11H,6-9H2,1H3,(H,27,28);1H

Standard InChI Key:  KTVZWVBUMXSQMF-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: 395.39

Molecular Weight (Monoisotopic): 395.1281

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 78.40

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.55

CX Basic pKa: 6.42

CX LogP: 2.13

CX LogD: 1.35

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.66

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