(1R,2aS,2bR,4aS,4bR)-2b-(4,5-Dihydro-3H-pyrrol-2-yl)-1,2,2a,2b,4a,4b-hexahydro-cyclopropa[cd]pentalene-1-carbonitrile

ID: ALA4778247

PubChem CID: 162643941

Max Phase: Preclinical

Molecular Formula: C13H14N2

Molecular Weight: 198.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C[C@@H]1C[C@H]2[C@H]3[C@@H]1C=C[C@]32C1=NCCC1

Standard InChI:  InChI=1S/C13H14N2/c14-7-8-6-10-12-9(8)3-4-13(10,12)11-2-1-5-15-11/h3-4,8-10,12H,1-2,5-6H2/t8-,9+,10-,12+,13-/m0/s1

Standard InChI Key:  FWSLCEXPSUPTAI-HYZGHFONSA-N

Molfile:  

 
     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    5.5072  -15.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366  -15.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9695  -15.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3169  -16.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422  -16.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165  -17.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6309  -17.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847  -16.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6147  -15.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888  -15.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8589  -14.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3729  -14.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055  -14.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266  -16.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336  -16.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754  -18.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0120  -14.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8983  -16.5179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  2  0
  6  7  1  0
  6  8  1  0
  8  2  1  0
  8  3  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
  3  9  1  1
 14 15  3  0
  4 14  1  6
  6 16  1  1
  2 17  1  1
  8 18  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA4778247

   ---

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: 198.27

Molecular Weight (Monoisotopic): 198.1157

AlogP: 2.18

#Rotatable Bonds: 1

Polar Surface Area: 36.15

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 1.20

CX LogD: 0.43

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.59

Np Likeness Score: 1.41

References

1. Singh M,Garza N,Pearson Z,Douglas J,Boskovic Z.  (2020)  Broad assessment of bioactivity of a collection of spiroindane pyrrolidines through "cell painting".,  28  (13): [PMID:32546297] [10.1016/j.bmc.2020.115547]

Source

Source(1):

• Scientific Literature