ID: ALA4744061

Max Phase: Preclinical

Molecular Formula: C15H18N2

Molecular Weight: 226.32

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(CCN)ccc1-c1ccc(N)cc1

Standard InChI:  InChI=1S/C15H18N2/c1-11-10-12(8-9-16)2-7-15(11)13-3-5-14(17)6-4-13/h2-7,10H,8-9,16-17H2,1H3

Standard InChI Key:  SRQSHYMWUVXIIT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 226.32

Molecular Weight (Monoisotopic): 226.1470

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 52.04

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.80

CX LogP: 2.72

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.79

Np Likeness Score: -0.03

References

1. Chiellini G,Nesi G,Sestito S,Chiarugi S,Runfola M,Espinoza S,Sabatini M,Bellusci L,Laurino A,Cichero E,Gainetdinov RR,Fossa P,Raimondi L,Zucchi R,Rapposelli S.  (2016)  Hit-to-Lead Optimization of Mouse Trace Amine Associated Receptor 1 (mTAAR1) Agonists with a Diphenylmethane-Scaffold: Design, Synthesis, and Biological Study.,  59  (21.0): [PMID:27731647] [10.1021/acs.jmedchem.6b01092]

Source

Source(1):

• Scientific Literature