ID: ALA2385321

Max Phase: Preclinical

Molecular Formula: C25H34N2O5

Molecular Weight: 442.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)OCCCCCC2c3cc(OC)c(OC)cc3CCN2C)cc1

Standard InChI:  InChI=1S/C25H34N2O5/c1-27-14-13-18-16-23(30-3)24(31-4)17-21(18)22(27)8-6-5-7-15-32-25(28)26-19-9-11-20(29-2)12-10-19/h9-12,16-17,22H,5-8,13-15H2,1-4H3,(H,26,28)

Standard InChI Key:  JCNCTIOJXWEAIO-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: 442.56

Molecular Weight (Monoisotopic): 442.2468

AlogP: 5.05

#Rotatable Bonds: 10

Polar Surface Area: 69.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa: 8.31

CX LogP: 4.67

CX LogD: 3.71

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: 0.07

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