ID: ALA2229473

Max Phase: Preclinical

Molecular Formula: C14H20ClNO

Molecular Weight: 217.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCCc1ccc2c(c1)C=CC(C)(C)O2.Cl

Standard InChI:  InChI=1S/C14H19NO.ClH/c1-14(2)8-6-12-10-11(7-9-15-3)4-5-13(12)16-14;/h4-6,8,10,15H,7,9H2,1-3H3;1H

Standard InChI Key:  YVJKHARRKAGIBJ-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: 217.31

Molecular Weight (Monoisotopic): 217.1467

AlogP: 2.63

#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: 10.10

CX LogP: 2.72

CX LogD: 0.13

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: 1.87

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]

2. Meepagala KM, Osbrink W, Burandt C, Lax A, Duke SO..  (2011)  Natural-product-based chromenes as a novel class of potential termiticides.,  67  (11): [PMID:21560225] [10.1002/ps.2196]

Source

Source(1):

• Scientific Literature