ID: ALA2261632

Max Phase: Preclinical

Molecular Formula: C17H14F3N3O3

Molecular Weight: 365.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(OCC(F)(F)F)c1ncn2c1[C@@H]1CCCN1C(=O)c1ccccc1-2

Standard InChI:  InChI=1S/C17H14F3N3O3/c18-17(19,20)8-26-16(25)13-14-12-6-3-7-22(12)15(24)10-4-1-2-5-11(10)23(14)9-21-13/h1-2,4-5,9,12H,3,6-8H2/t12-/m0/s1

Standard InChI Key:  CRYMDEDOGKKRIT-LBPRGKRZSA-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: 365.31

Molecular Weight (Monoisotopic): 365.0987

AlogP: 2.88

#Rotatable Bonds: 2

Polar Surface Area: 64.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.83

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.77

Np Likeness Score: -0.81

References

1. Li X, Yu J, Atack JR, Cook JM.  (2004)  Development of Selective Ligands for Benzodiazepine Receptor Subtypes by Manipulating the Substituents at Positions 3- and 7- of Optically Active BzR Ligands,  13  (5): [10.1007/s00044-004-0033-7]

Source

Source(1):

• Scientific Literature