ID: ALA1770195

Max Phase: Preclinical

Molecular Formula: C11H6Cl2N2

Molecular Weight: 237.09

Molecule Type: Small molecule

Representations

Synonyms (1): Fenpiclonil
Synonyms from Alternative Forms(1):

Canonical SMILES:  N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl

Standard InChI:  InChI=1S/C11H6Cl2N2/c12-10-3-1-2-8(11(10)13)9-6-15-5-7(9)4-14/h1-3,5-6,15H

Standard InChI Key:  FKLFBQCQQYDUAM-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: 237.09

Molecular Weight (Monoisotopic): 235.9908

AlogP: 3.86

#Rotatable Bonds: 1

Polar Surface Area: 39.58

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.80

Np Likeness Score: -1.20

References

1. Wang MZ, Xu H, Liu TW, Feng Q, Yu SJ, Wang SH, Li ZM..  (2011)  Design, synthesis and antifungal activities of novel pyrrole alkaloid analogs.,  46  (5): [PMID:21356570] [10.1016/j.ejmech.2011.01.031]

2. Wang MZ, Xu H, Feng Q, Wang LZ, Wang SH, Li ZM..  (2009)  Design, synthesis, and fungicidal activity of novel analogues of pyrrolnitrin.,  57  (17): [PMID:19681615] [10.1021/jf902320e]

Source

Source(1):

• Scientific Literature