(3R,4S)-1-(7-fluoro-2,3-dihydro-1H-inden-1-yl)-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine

ID: ALA4795893

PubChem CID: 132085664

Max Phase: Preclinical

Molecular Formula: C24H28FN3

Molecular Weight: 377.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12

Standard InChI:  InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22?,23+/m1/s1

Standard InChI Key:  XAWMNFFOVCNWGF-QREQTRJTSA-N

Molfile:  

 
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    9.7157   -9.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413   -9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7984   -8.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285   -8.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4630   -8.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5862   -8.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681   -7.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8424   -7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221   -8.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2533   -8.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3384   -9.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0915  -10.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7604   -9.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720   -8.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273   -7.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416   -7.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4116   -7.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1542   -7.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295  -10.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8170  -11.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4855  -10.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497  -10.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073  -10.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8584   -9.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0518   -9.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969  -10.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475  -11.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -8.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6 10  1  0
  9  7  1  0
  7  8  1  0
  8  6  2  0
  3  6  1  1
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  4 15  1  6
 15 16  1  0
 15 17  1  0
  7 18  1  0
  1 19  1  0
 19 23  1  0
 22 20  1  0
 20 21  1  0
 21 19  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 24 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795893

   ---

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: 377.51

Molecular Weight (Monoisotopic): 377.2267

AlogP: 4.33

#Rotatable Bonds: 3

Polar Surface Area: 11.41

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 4.50

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -0.44

References

1. Martin MC,Zeng G,Yu J,Schiltz GE.  (2020)  Small Molecule Approaches for Targeting the Polycomb Repressive Complex 2 (PRC2) in Cancer.,  63  (24.0): [PMID:33283516] [10.1021/acs.jmedchem.0c01344]

Source

Source(1):

• Scientific Literature