US9169205, 2.34

ID: ALA3983149

PubChem CID: 118473226

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1ccon1)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1

Standard InChI:  InChI=1S/C26H29N3O4/c1-18(27-26(30)25-13-15-32-28-25)20-4-8-23(9-5-20)33-24-12-14-29(16-24)21-6-10-22(11-7-21)31-17-19-2-3-19/h4-11,13,15,18-19,24H,2-3,12,14,16-17H2,1H3,(H,27,30)/t18-,24+/m0/s1

Standard InChI Key:  HARDXSBGNUGBDE-MHECFPHRSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA3983149

   N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-3-carboxamide

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: 447.54

Molecular Weight (Monoisotopic): 447.2158

AlogP: 4.61

#Rotatable Bonds: 9

Polar Surface Area: 76.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.17

CX Basic pKa: 3.29

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.42

References

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

Source

Source(1):

• BindingDB Database