ID: ALA2229468

Max Phase: Preclinical

Molecular Formula: C15H22ClNO

Molecular Weight: 231.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NCc1ccc2c(c1)OC(C)(C)C=C2.Cl

Standard InChI:  InChI=1S/C15H21NO.ClH/c1-11(2)16-10-12-5-6-13-7-8-15(3,4)17-14(13)9-12;/h5-9,11,16H,10H2,1-4H3;1H

Standard InChI Key:  AMRBEYLOCVADKT-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: 231.34

Molecular Weight (Monoisotopic): 231.1623

AlogP: 3.37

#Rotatable Bonds: 3

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: 9.38

CX LogP: 3.21

CX LogD: 1.25

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: 1.00

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