ID: ALA2385318

Max Phase: Preclinical

Molecular Formula: C24H32N2O4

Molecular Weight: 412.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)C(CCCCCOC(=O)Nc1ccccc1)N(C)CC2

Standard InChI:  InChI=1S/C24H32N2O4/c1-26-14-13-18-16-22(28-2)23(29-3)17-20(18)21(26)12-8-5-9-15-30-24(27)25-19-10-6-4-7-11-19/h4,6-7,10-11,16-17,21H,5,8-9,12-15H2,1-3H3,(H,25,27)

Standard InChI Key:  SOJCPVHJSUNSID-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: 412.53

Molecular Weight (Monoisotopic): 412.2362

AlogP: 5.04

#Rotatable Bonds: 9

Polar Surface Area: 60.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.05

CX Basic pKa: 8.31

CX LogP: 4.82

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: 0.10

References

1. Galán A, Moreno L, Párraga J, Serrano Á, Sanz MJ, Cortes D, Cabedo N..  (2013)  Novel isoquinoline derivatives as antimicrobial agents.,  21  (11): [PMID:23601815] [10.1016/j.bmc.2013.03.042]

Source

Source(1):

• Scientific Literature