ID: ALA2272974

Max Phase: Preclinical

Molecular Formula: C11H16ClN3O

Molecular Weight: 241.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(Cl)COc1cc(C)nc(NC(C)C)n1

Standard InChI:  InChI=1S/C11H16ClN3O/c1-7(2)13-11-14-9(4)5-10(15-11)16-6-8(3)12/h5,7H,3,6H2,1-2,4H3,(H,13,14,15)

Standard InChI Key:  CDWRPXBFTYCDLV-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: 241.72

Molecular Weight (Monoisotopic): 241.0982

AlogP: 2.74

#Rotatable Bonds: 5

Polar Surface Area: 47.04

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: 5.47

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.86

Np Likeness Score: -1.43

References

1. Ohki S, Miller-Sulger R, Wakabayashi K, Pfleiderer W, Böger P..  (2003)  Phytoene desaturase inhibition by O-(2-phenoxy)ethyl-N-aralkylcarbamates.,  51  (10): [PMID:12720390] [10.1021/jf0262413]

2. BOGER P.  (1996)  Mode of Action of Herbicides Affecting Carotenogenesis,  21  (4): [10.1584/jpestics.21.473]

Source

Source(1):

• Scientific Literature