(S)-2-(2-aminoethylamino)-N-(3,5-bis(trifluoromethyl)phenethyl)-N-methyl-2-phenylacetamide

ID: ALA3542236

Chembl Id: CHEMBL3542236

PubChem CID: 118753395

Max Phase: Preclinical

Molecular Formula: C21H23F6N3O

Molecular Weight: 447.42

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](NCCN)c1ccccc1

Standard InChI:  InChI=1S/C21H23F6N3O/c1-30(19(31)18(29-9-8-28)15-5-3-2-4-6-15)10-7-14-11-16(20(22,23)24)13-17(12-14)21(25,26)27/h2-6,11-13,18,29H,7-10,28H2,1H3/t18-/m0/s1

Standard InChI Key:  DMZASYPWXKNYFF-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA3542236

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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: 447.42

Molecular Weight (Monoisotopic): 447.1745

AlogP: 4.01

#Rotatable Bonds: 8

Polar Surface Area: 58.36

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.09

CX LogP: 3.83

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.83

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