SID14737582

ID: ALA1603067

Chembl Id: CHEMBL1603067

PubChem CID: 9551073

Max Phase: Preclinical

Molecular Formula: C19H19BClF4NO

Molecular Weight: 311.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C[NH+]=c1cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F

Standard InChI:  InChI=1S/C19H18ClNO.BF4/c1-13(2)12-21-17-11-19(14-6-4-3-5-7-14)22-18-9-8-15(20)10-16(17)18;2-1(3,4)5/h3-11,13H,12H2,1-2H3;/q;-1/p+1

Standard InChI Key:  RTMVROJBTKOVDR-UHFFFAOYSA-O

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

Calculated Properties

Molecular Weight: 311.81

Molecular Weight (Monoisotopic): 311.1077

AlogP: 5.31

#Rotatable Bonds: 3

Polar Surface Area: 25.50

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.15

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -0.42

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays