ID: ALA2229472

Max Phase: Preclinical

Molecular Formula: C17H26ClNO2

Molecular Weight: 275.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CCNC(C)C)cc2c1OC(C)(C)C=C2.Cl

Standard InChI:  InChI=1S/C17H25NO2.ClH/c1-12(2)18-9-7-13-10-14-6-8-17(3,4)20-16(14)15(11-13)19-5;/h6,8,10-12,18H,7,9H2,1-5H3;1H

Standard InChI Key:  JDHNDTJZZXPIPL-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: 275.39

Molecular Weight (Monoisotopic): 275.1885

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.23

CX LogP: 3.34

CX LogD: 0.65

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: 1.45

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