US9169205, 3.6

ID: ALA3983358

PubChem CID: 118473253

Max Phase: Preclinical

Molecular Formula: C29H35N5O3

Molecular Weight: 501.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)N(C)Cc1ccncn1)c1ccc(OC2CCN(c3ccc(OCC4CC4)cc3)C2)cc1

Standard InChI:  InChI=1S/C29H35N5O3/c1-21(32-29(35)33(2)17-24-13-15-30-20-31-24)23-5-9-27(10-6-23)37-28-14-16-34(18-28)25-7-11-26(12-8-25)36-19-22-3-4-22/h5-13,15,20-22,28H,3-4,14,16-19H2,1-2H3,(H,32,35)/t21-,28?/m0/s1

Standard InChI Key:  MJSUPULSYYTNKB-QDLLFRBVSA-N

Molfile:  

     RDKit          2D

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   11.3101  -14.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7849  -13.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2854  -12.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7604  -12.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
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 31 32  1  0
 32 33  1  0
 33 31  1  0
 28 34  1  0
 34 35  2  0
 35 25  1  0
 18 36  1  0
 36 37  2  0
 37 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3983358

   3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea

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: 501.63

Molecular Weight (Monoisotopic): 501.2740

AlogP: 4.83

#Rotatable Bonds: 10

Polar Surface Area: 79.82

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.30

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.58

References

1.  (2015)  Pyrrolidine derivatives, pharmaceutical compositions and uses thereof, 

Source

Source(1):

• BindingDB Database