ID: ALA2269721

Max Phase: Preclinical

Molecular Formula: C15H18ClN3O

Molecular Weight: 291.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@]1(Cn2cncn2)CCC[C@@H]1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H18ClN3O/c16-14-5-3-12(4-6-14)8-13-2-1-7-15(13,20)9-19-11-17-10-18-19/h3-6,10-11,13,20H,1-2,7-9H2/t13-,15+/m1/s1

Standard InChI Key:  QEEHVPIONMGPLD-HIFRSBDPSA-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: 291.78

Molecular Weight (Monoisotopic): 291.1138

AlogP: 2.71

#Rotatable Bonds: 4

Polar Surface Area: 50.94

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: 2.01

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.94

Np Likeness Score: -0.01

References

1. ITO A, SAISHOJI T, KUMAZAWA S, CHUMAN H.  (1999)  Structure-Activity Relationships of the Azole Fungicide Metconazole and Its Related Azolylmethylcycloalkanols,  24  (3): [10.1584/jpestics.24.262]

2. SAISHOJI T, ITO A, KUMAZAWA S, CHUMAN H.  (1998)  Structure-Activity Relationships of Enantiomers of the Azole Fungicide Ipconazole and Its Related Compounds,  23  (2): [10.1584/jpestics.23.129]

Source

Source(1):

• Scientific Literature