ID: ALA2385322

Max Phase: Preclinical

Molecular Formula: C26H36N2O4

Molecular Weight: 440.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)C(CCCCCOC(=O)NCCc1ccccc1)N(C)CC2

Standard InChI:  InChI=1S/C26H36N2O4/c1-28-16-14-21-18-24(30-2)25(31-3)19-22(21)23(28)12-8-5-9-17-32-26(29)27-15-13-20-10-6-4-7-11-20/h4,6-7,10-11,18-19,23H,5,8-9,12-17H2,1-3H3,(H,27,29)

Standard InChI Key:  FRIKEZAYQCHYQF-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: 440.58

Molecular Weight (Monoisotopic): 440.2675

AlogP: 4.76

#Rotatable Bonds: 11

Polar Surface Area: 60.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.31

CX LogP: 4.82

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 0.23

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