ID: ALA152055

Max Phase: Preclinical

Molecular Formula: C20H24N2

Molecular Weight: 292.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C20H24N2/c21-19-17-11-13-22(14-12-17)20(19)18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-20H,11-14,21H2/t19-,20-/m1/s1

Standard InChI Key:  MECDCHFRZHLREI-WOJBJXKFSA-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: 292.43

Molecular Weight (Monoisotopic): 292.1939

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.71

CX LogP: 3.32

CX LogD: 0.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.94

Np Likeness Score: 0.39

References

1. Howson W, Hodgson J, Richardson R, Walton L, Guard S, Watling K.  (1992)  An SAR study for the non-peptide substance P receptor (NK1) antagonist, CP-96,345.,  2  (6): [10.1016/S0960-894X(01)81197-5]

2. Boudhar A, Ng XW, Loh CY, Chia WN, Tan ZM, Nosten F, Dymock BW, Tan KS..  (2016)  Overcoming chloroquine resistance in malaria: Design, synthesis and structure-activity relationships of novel chemoreversal agents.,  119  [PMID:27173385] [10.1016/j.ejmech.2016.04.058]

Source

Source(1):

• Scientific Literature