ID: ALA3542382

Max Phase: Preclinical

Molecular Formula: C31H39F7N4O5S

Molecular Weight: 616.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N1CCN([C@H]2CCN([14C](=O)N(C)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3C)C2)CC1.CS(=O)(=O)O

Standard InChI:  InChI=1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1/i28+2;

Standard InChI Key:  YRFKYVWDPCOSTE-MYLQGMGMSA-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: 616.62

Molecular Weight (Monoisotopic): 616.2648

AlogP: 6.65

#Rotatable Bonds: 4

Polar Surface Area: 47.10

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.31

CX LogP: 4.97

CX LogD: 4.71

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.36

Np Likeness Score: -0.99

References

1. Pagliarusco S, Martinucci S, Bordini E, Miraglia L, Cufari D, Ferrari L, Pellegatti M..  (2011)  Tissue distribution and characterization of drug-related material in rats and dogs after repeated oral administration of casopitant.,  39  (2): [PMID:20978104] [10.1124/dmd.110.035063]

Source

Source(1):

• Scientific Literature