[14C]-((S,-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylmethyl)-N-methyl-alpha-phenyl-1-piperazineacetamide monohydrochloride monohydrate)]

ID: ALA3542235

Chembl Id: CHEMBL3542235

PubChem CID: 118753394

Max Phase: Preclinical

Molecular Formula: C27H34ClF6N3O2

Molecular Weight: 527.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](c1ccccc1)N1CCN(CC2CC2)CC1.Cl.O

Standard InChI:  InChI=1S/C27H31F6N3O.ClH.H2O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19;;/h2-6,15-17,19,24H,7-14,18H2,1H3;1H;1H2/t24-;;/m0../s1

Standard InChI Key:  DBRLJEGCBBXRQN-ASMAMLKCSA-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

Calculated Properties

Molecular Weight: 527.55

Molecular Weight (Monoisotopic): 527.2371

AlogP: 5.49

#Rotatable Bonds: 8

Polar Surface Area: 26.79

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.78

CX LogP: 5.64

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.17

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]

2. 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