(S)-1-(8,9-dihydropyrano[2,3-g]indazol-1(7H)-yl)propan-2-amine

ID: ALA4067210

Cas Number: 478132-11-5

PubChem CID: 12985378

Max Phase: Preclinical

Molecular Formula: C13H17N3O

Molecular Weight: 231.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](N)Cn1ncc2ccc3c(c21)CCCO3

Standard InChI:  InChI=1S/C13H17N3O/c1-9(14)8-16-13-10(7-15-16)4-5-12-11(13)3-2-6-17-12/h4-5,7,9H,2-3,6,8,14H2,1H3/t9-/m0/s1

Standard InChI Key:  FJRIVFVALIEIOY-VIFPVBQESA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   13.6132   -8.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8903   -8.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8772   -7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5820   -7.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634   -6.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412   -5.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1363   -6.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535   -7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3067   -7.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3195   -8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099   -8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5855   -7.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0891   -7.2963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3317   -6.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1358   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3785   -5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6972   -6.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
 10  1  1  0
  1  2  2  0
  3  2  1  0
  3  4  2  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4067210

   (alphaS)-8,9-Dihydro-alpha-methylpyrano[2,3-g]indazole-1(7H)-ethanamine

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: 231.30

Molecular Weight (Monoisotopic): 231.1372

AlogP: 1.71

#Rotatable Bonds: 2

Polar Surface Area: 53.07

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.87

CX LogP: 1.37

CX LogD: -1.00

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.86

Np Likeness Score: -0.72

References

1. Glennon RA..  (2017)  The 2014 Philip S. Portoghese Medicinal Chemistry Lectureship: The "Phenylalkylaminome" with a Focus on Selected Drugs of Abuse.,  60  (7): [PMID:28244748] [10.1021/acs.jmedchem.7b00085]

Source

Source(1):

• Scientific Literature