ID: ALA3542412

Max Phase: Preclinical

Molecular Formula: C23H25F6N3O

Molecular Weight: 473.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCNCC1

Standard InChI:  InChI=1S/C23H25F6N3O/c1-31(10-7-16-13-18(22(24,25)26)15-19(14-16)23(27,28)29)21(33)20(17-5-3-2-4-6-17)32-11-8-30-9-12-32/h2-6,13-15,20,30H,7-12H2,1H3/t20-/m0/s1

Standard InChI Key:  CCIZGCFBHMZVTA-FQEVSTJZSA-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: 473.46

Molecular Weight (Monoisotopic): 473.1902

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 35.58

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 4.48

CX LogD: 2.96

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.63

Np Likeness Score: -1.00

References

1. Schadt S, Kallbach S, Almeida R, Sandel J..  (2012)  Investigation of figopitant and its metabolites in rat tissue by combining whole-body autoradiography with liquid extraction surface analysis mass spectrometry.,  40  (3): [PMID:22184457] [10.1124/dmd.111.043562]

Source

Source(1):

• Scientific Literature