ID: ALA293053

Max Phase: Preclinical

Molecular Formula: C20H16FN3O4

Molecular Weight: 381.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1c(=O)c2cc(F)c(N3CCNCC3)cc2n2c1oc1ccccc12

Standard InChI:  InChI=1S/C20H16FN3O4/c21-12-9-11-14(10-15(12)23-7-5-22-6-8-23)24-13-3-1-2-4-16(13)28-19(24)17(18(11)25)20(26)27/h1-4,9-10,22H,5-8H2,(H,26,27)

Standard InChI Key:  BVMNBCFZDUSZQL-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: 381.36

Molecular Weight (Monoisotopic): 381.1125

AlogP: 2.45

#Rotatable Bonds: 2

Polar Surface Area: 87.19

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.64

CX Basic pKa: 8.67

CX LogP: 0.37

CX LogD: 0.37

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.55

Np Likeness Score: -0.53

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