SID421021

ID: ALA2000714

Chembl Id: CHEMBL2000714

PubChem CID: 279769

Max Phase: Preclinical

Molecular Formula: C17H11F3N2

Molecular Weight: 300.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c2ccnc(C(F)(F)F)c2cc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C17H11F3N2/c1-9-10-6-7-21-16(17(18,19)20)13(10)8-12-11-4-2-3-5-14(11)22-15(9)12/h2-8,22H,1H3

Standard InChI Key:  ZRBJAFRSCMTZSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2000714

   5-methyl-1-(trifluoromethyl)-2H-pyrido[4,3-b]carbazole

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: 300.28

Molecular Weight (Monoisotopic): 300.0874

AlogP: 5.20

#Rotatable Bonds: 0

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.47

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -0.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays