(1R,3aR,10bR)-1-ethyl-3a,4,5,6-tetrahydro-1H-furo[3,2-c]pyrrolo[1,2-a]azepin-2(10bH)-one

ID: ALA4777367

PubChem CID: 162643889

Max Phase: Preclinical

Molecular Formula: C13H17NO2

Molecular Weight: 219.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H]1C(=O)O[C@@H]2CCCn3cccc3[C@H]21

Standard InChI:  InChI=1S/C13H17NO2/c1-2-9-12-10-5-3-7-14(10)8-4-6-11(12)16-13(9)15/h3,5,7,9,11-12H,2,4,6,8H2,1H3/t9-,11-,12-/m1/s1

Standard InChI Key:  NDLADSYOFYAUIS-YUSALJHKSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   39.3185   -9.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0560   -9.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7904   -9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6316  -10.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1263  -10.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.3595  -10.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3909  -11.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1771  -11.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9684  -10.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4497  -10.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8888  -11.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6789  -11.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7280  -10.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.3099  -11.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.5898  -12.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3713   -9.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   40.0341  -11.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   41.0990  -12.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  5  1  0
  3  9  1  0
  4 10  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  9  1  0
 12 14  2  0
 11 15  1  6
  9 16  1  6
 10 17  1  1
 15 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4777367

   ---

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: 219.28

Molecular Weight (Monoisotopic): 219.1259

AlogP: 2.32

#Rotatable Bonds: 1

Polar Surface Area: 31.23

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.68

Np Likeness Score: 0.34

References

1. Ma K,Zhang M,Wu X,Yang P,Yin C.  (2021)  Discovery of a potent β-catenin destabilizer for overcoming the resistance of 5-fluorouracil in colorectal cancer.,  30  [PMID:33321421] [10.1016/j.bmc.2020.115929]

Source

Source(1):

• Scientific Literature