ID: ALA2229471

Max Phase: Preclinical

Molecular Formula: C17H26ClNO

Molecular Weight: 259.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NCCCc1ccc2c(c1)C=CC(C)(C)O2.Cl

Standard InChI:  InChI=1S/C17H25NO.ClH/c1-13(2)18-11-5-6-14-7-8-16-15(12-14)9-10-17(3,4)19-16;/h7-10,12-13,18H,5-6,11H2,1-4H3;1H

Standard InChI Key:  SVDYPTNAWURHNB-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: 259.39

Molecular Weight (Monoisotopic): 259.1936

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.45

CX LogP: 3.94

CX LogD: 1.11

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: 1.22

References

1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO..  (2010)  New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana.,  58  (17): [PMID:20695429] [10.1021/jf101626g]

Source

Source(1):

• Scientific Literature