ID: ALA4228225

Max Phase: Preclinical

Molecular Formula: C25H29N3O4

Molecular Weight: 435.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c(N2CCN(c3ccccc3OC)CC2)c2ccccc2n(CC)c1=O

Standard InChI:  InChI=1S/C25H29N3O4/c1-4-28-19-11-7-6-10-18(19)23(22(24(28)29)25(30)32-5-2)27-16-14-26(15-17-27)20-12-8-9-13-21(20)31-3/h6-13H,4-5,14-17H2,1-3H3

Standard InChI Key:  XTGPWIKSXCBUGC-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: 435.52

Molecular Weight (Monoisotopic): 435.2158

AlogP: 3.53

#Rotatable Bonds: 6

Polar Surface Area: 64.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.24

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.55

Np Likeness Score: -0.93

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