ID: ALA2272051

Max Phase: Preclinical

Molecular Formula: C18H21NO3

Molecular Weight: 299.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCON1C(=O)C(c2c(C)cc(C)cc2C)=C(O)C1(C)C

Standard InChI:  InChI=1S/C18H21NO3/c1-7-8-22-19-17(21)15(16(20)18(19,5)6)14-12(3)9-11(2)10-13(14)4/h1,9-10,20H,8H2,2-6H3

Standard InChI Key:  OKQHJUQFZQYETK-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: 299.37

Molecular Weight (Monoisotopic): 299.1521

AlogP: 3.07

#Rotatable Bonds: 3

Polar Surface Area: 49.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.30

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.36

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.04

References

1. Ito M, Okui H, Nakagawa H, Mio S, Kinoshita A, Obayashi T, Miura T, Nagai J, Yokoi S, Ichinose R, Tanaka K, Kodama S, Iwasaki T, Miyake T, Takashio M, Iwabuchi J..  (2002)  Synthesis and insecticidal activity of N-oxydihydropyrroles: 4-hydroxy-3-mesityl-5,5-dimethyl derivatives with various substituents at the 1-position.,  66  (11): [PMID:12506980] [10.1271/bbb.66.2406]

Source

Source(1):

• Scientific Literature