ID: ALA4228799

Max Phase: Preclinical

Molecular Formula: C24H26FN3O3

Molecular Weight: 423.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c(N2CCN(c3ccc(F)cc3)CC2)c2ccccc2n(CC)c1=O

Standard InChI:  InChI=1S/C24H26FN3O3/c1-3-28-20-8-6-5-7-19(20)22(21(23(28)29)24(30)31-4-2)27-15-13-26(14-16-27)18-11-9-17(25)10-12-18/h5-12H,3-4,13-16H2,1-2H3

Standard InChI Key:  IFUFOSPBDDUKBY-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: 423.49

Molecular Weight (Monoisotopic): 423.1958

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 54.78

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.85

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.22

References

1. Banu S, Bollu R, Naseema M, Gomedhika PM, Nagarapu L, Sirisha K, Kumar CG, Gundasw SK..  (2018)  A novel templates of piperazinyl-1,2-dihydroquinoline-3-carboxylates: Synthesis, anti-microbial evaluation and molecular docking studies.,  28  (7): [PMID:29534925] [10.1016/j.bmcl.2018.03.007]

Source

Source(1):

• Scientific Literature