ID: ALA2385309

Max Phase: Preclinical

Molecular Formula: C17H27NO3

Molecular Weight: 293.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)C(CCCCCO)N(C)CC2

Standard InChI:  InChI=1S/C17H27NO3/c1-18-9-8-13-11-16(20-2)17(21-3)12-14(13)15(18)7-5-4-6-10-19/h11-12,15,19H,4-10H2,1-3H3

Standard InChI Key:  HCMBPTBBRPSSEL-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: 293.41

Molecular Weight (Monoisotopic): 293.1991

AlogP: 2.79

#Rotatable Bonds: 7

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.31

CX LogP: 2.48

CX LogD: 1.52

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: 1.03

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