ID: ALA1945071

Max Phase: Preclinical

Molecular Formula: C21H19FN4O

Molecular Weight: 362.41

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(Cn2cnc(C(=O)N(C#N)Cc3ccccc3F)c2C)cc1

Standard InChI:  InChI=1S/C21H19FN4O/c1-15-7-9-17(10-8-15)11-26-14-24-20(16(26)2)21(27)25(13-23)12-18-5-3-4-6-19(18)22/h3-10,14H,11-12H2,1-2H3

Standard InChI Key:  UVULXQHBNNHUAB-UHFFFAOYSA-N

Associated Targets(non-human)

Fusarium oxysporum 3998 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Botrytis 43 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusarium graminearum 1554 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Colletotrichum 56 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rhizoctonia solani 2251 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 362.41Molecular Weight (Monoisotopic): 362.1543AlogP: 3.81#Rotatable Bonds: 5
Polar Surface Area: 61.92Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.86CX LogP: 4.05CX LogD: 4.05
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.51Np Likeness Score: -1.53

References

1. Yang WC, Li J, Li J, Chen Q, Yang GF..  (2012)  Novel synthetic methods for N-cyano-1H-imidazole-4-carboxamides and their fungicidal activity.,  22  (3): [PMID:22189134] [10.1016/j.bmcl.2011.11.115]

Source