ID: ALA2385317

Max Phase: Preclinical

Molecular Formula: C27H37NO5

Molecular Weight: 455.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H37NO5/c1-28-16-15-21-18-25(31-3)26(32-4)19-23(21)24(28)8-6-5-7-17-33-27(29)14-11-20-9-12-22(30-2)13-10-20/h9-10,12-13,18-19,24H,5-8,11,14-17H2,1-4H3

Standard InChI Key:  UJDNJXHSYJLIQE-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: 455.60

Molecular Weight (Monoisotopic): 455.2672

AlogP: 4.98

#Rotatable Bonds: 12

Polar Surface Area: 57.23

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: 8.31

CX LogP: 5.04

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 0.45

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