ID: ALA438257

Max Phase: Preclinical

Molecular Formula: C18H18Cl2N2O

Molecular Weight: 349.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21

Standard InChI:  InChI=1S/C18H18Cl2N2O/c1-22-17-7-5-12(10-3-6-15(19)16(20)9-10)13-4-2-11(18(21)23)8-14(13)17/h2-4,6,8-9,12,17,22H,5,7H2,1H3,(H2,21,23)/t12-,17-/m0/s1

Standard InChI Key:  GIENPXSUZALJHK-SJCJKPOMSA-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: 349.26

Molecular Weight (Monoisotopic): 348.0796

AlogP: 4.28

#Rotatable Bonds: 3

Polar Surface Area: 55.12

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.03

CX LogP: 4.00

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -0.03

References

1. Middleton DS, Andrews M, Glossop P, Gymer G, Jessiman A, Johnson PS, Mackenny M, Pitcher MJ, Rooker T, Stobie A, Tang K, Morgan P..  (2006)  Designing rapid onset selective serotonin re-uptake inhibitors. Part 1: Structure-activity relationships of substituted (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydro-1-naphthaleneamine.,  16  (5): [PMID:16314097] [10.1016/j.bmcl.2005.11.031]

Source

Source(1):

• Scientific Literature