(+/-)-1-ethyl-2-methyl-2,3-dihydro-1H-benzo[f]chromen-2-amine

ID: ALA4513930

PubChem CID: 153061504

Max Phase: Preclinical

Molecular Formula: C16H19NO

Molecular Weight: 241.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H]1c2c(ccc3ccccc23)OC[C@@]1(C)N

Standard InChI:  InChI=1S/C16H19NO/c1-3-13-15-12-7-5-4-6-11(12)8-9-14(15)18-10-16(13,2)17/h4-9,13H,3,10,17H2,1-2H3/t13-,16+/m0/s1

Standard InChI Key:  VJNPMMDFGRNRMT-XJKSGUPXSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   22.9598  -10.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1426  -10.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5512  -11.3394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7195   -9.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7183  -10.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4284  -11.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1454   -9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4308   -9.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4261  -11.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7172  -12.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3058   -9.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0134   -9.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0127  -11.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3046  -10.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5985  -11.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5993  -11.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3120  -12.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152  -11.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  3  2  1  0
 11 14  2  0
 13  5  2  0
  4 12  2  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  2  1  0
  2  7  1  0
  7  8  1  0
  6  9  1  1
  9 10  1  0
 11 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4513930

   ---

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

Calculated Properties

Molecular Weight: 241.33

Molecular Weight (Monoisotopic): 241.1467

AlogP: 3.44

#Rotatable Bonds: 1

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.48

CX LogP: 3.20

CX LogD: 1.16

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: 0.64

References

1. Porter MR, Xiao H, Wang J, Smith SB, Topczewski JJ..  (2019)  3-Amino-chromanes and Tetrahydroquinolines as Selective 5-HT2B, 5-HT7, or σ1 Receptor Ligands.,  10  (10): [PMID:31620230] [10.1021/acsmedchemlett.9b00225]

Source

Source(1):

• Scientific Literature