US9346786, 89

ID: ALA3985905

PubChem CID: 58312629

Max Phase: Preclinical

Molecular Formula: C30H34ClF2N3O4

Molecular Weight: 574.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(C(=O)C3CC(F)C3)CC2)C[C@H]1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C30H34ClF2N3O4/c1-2-36(30(39)40-25-9-7-23(32)8-10-25)27-18-35(17-26(27)19-3-5-22(31)6-4-19)28(37)20-11-13-34(14-12-20)29(38)21-15-24(33)16-21/h3-10,20-21,24,26-27H,2,11-18H2,1H3/t21?,24?,26-,27+/m0/s1

Standard InChI Key:  MRRDZQQRSSSSBW-NCZXSEEVSA-N

Molfile:  

     RDKit          2D

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    5.9984   -4.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5407   -6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2531   -9.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337  -10.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385   -9.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609  -10.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -9.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4872   -8.9680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1466    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    3.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9560    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307    1.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  4  1  0
  8  9  1  1
  9 10  2  0
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  6 16  1  0
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 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 26  1  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
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 34 35  2  0
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 37 38  1  0
 37 39  1  0
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 40 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3985905

   (4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

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: 574.07

Molecular Weight (Monoisotopic): 573.2206

AlogP: 5.28

#Rotatable Bonds: 6

Polar Surface Area: 70.16

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.47

Np Likeness Score: -1.09

References

1.  (2016)  Pyrrolidine compounds, 

Source

Source(1):

• BindingDB Database