ID: ALA2252900

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O3

Molecular Weight: 304.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)Cn1cc(-c2ocnc2Cl)c2ccccc21

Standard InChI:  InChI=1S/C15H13ClN2O3/c1-2-20-13(19)8-18-7-11(14-15(16)17-9-21-14)10-5-3-4-6-12(10)18/h3-7,9H,2,8H2,1H3

Standard InChI Key:  STHIQJLRTBLMFV-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: 304.73

Molecular Weight (Monoisotopic): 304.0615

AlogP: 3.51

#Rotatable Bonds: 4

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.69

Np Likeness Score: -1.26

References

1. Zhang MZ, Chen Q, Mulholland N, Beattie D, Irwin D, Gu YC, Yang GF, Clough J..  (2012)  Synthesis and fungicidal activity of novel pimprinine analogues.,  53  [PMID:22560632] [10.1016/j.ejmech.2012.04.012]

Source

Source(1):

• Scientific Literature