ID: ALA3402686

Max Phase: Preclinical

Molecular Formula: C19H24ClN

Molecular Weight: 265.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1[C@H]1C[C@H](N(C)C)Cc2ccccc21.Cl

Standard InChI:  InChI=1S/C19H23N.ClH/c1-14-8-4-6-10-17(14)19-13-16(20(2)3)12-15-9-5-7-11-18(15)19;/h4-11,16,19H,12-13H2,1-3H3;1H/t16-,19-;/m1./s1

Standard InChI Key:  IAHPKAZXFMDCHW-LJLRIERRSA-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: 265.40

Molecular Weight (Monoisotopic): 265.1830

AlogP: 4.00

#Rotatable Bonds: 2

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.70

CX LogP: 4.68

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.40

References

1. Sakhuja R, Kondabolu K, Córdova-Sintjago T, Travers S, Vincek AS, Kim MS, Abboud KA, Fang L, Sun Z, Canal CE, Booth RG..  (2015)  Novel 4-substituted-N,N-dimethyltetrahydronaphthalen-2-amines: synthesis, affinity, and in silico docking studies at serotonin 5-HT2-type and histamine H1 G protein-coupled receptors.,  23  (7): [PMID:25703249] [10.1016/j.bmc.2015.01.060]

Source

Source(1):

• Scientific Literature