Trans-4-chloro-N-(2-methyldecahydroisoquinolin-8-yl)benzamide

ID: ALA3275393

Chembl Id: CHEMBL3275393

PubChem CID: 90679027

Max Phase: Preclinical

Molecular Formula: C17H23ClN2O

Molecular Weight: 306.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@H]2CCC[C@@H](NC(=O)c3ccc(Cl)cc3)[C@@H]2C1

Standard InChI:  InChI=1S/C17H23ClN2O/c1-20-10-9-12-3-2-4-16(15(12)11-20)19-17(21)13-5-7-14(18)8-6-13/h5-8,12,15-16H,2-4,9-11H2,1H3,(H,19,21)/t12-,15-,16-/m1/s1

Standard InChI Key:  DKGLLPPJPAJWAE-DAXOMENPSA-N

Alternative Forms

1. Parent:

   

   ALA3275393

   N-[(4aR,8R,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl]-4-chlorobenzamide

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: 306.84

Molecular Weight (Monoisotopic): 306.1499

AlogP: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 2.94

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.91

Np Likeness Score: -0.53

References

1. Mathison IW, Morgan PH..  (1976)  Physicochemical and pharmacological studies of some 8-substituted decahydroisoquinolines.,  19  (3): [PMID:1255662] [10.1021/jm00225a009]

Source

Source(1):

• Scientific Literature