(S)-tert-butyl (1-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl)pyrrolidin-3-yl)carbamate

ID: ALA4514108

PubChem CID: 140914667

Max Phase: Preclinical

Molecular Formula: C23H28ClN5O4

Molecular Weight: 473.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)nc3n2)cc1Cl

Standard InChI:  InChI=1S/C23H28ClN5O4/c1-23(2,3)33-22(30)25-14-6-8-28(12-14)20-7-9-29-13-17(26-21(29)27-20)15-10-16(24)19(32-5)11-18(15)31-4/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,25,30)/t14-/m0/s1

Standard InChI Key:  AUKXRJLEMFVDHC-AWEZNQCLSA-N

Molfile:  

 
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   23.0217  -18.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6143  -16.3191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.9923  -19.1586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3324  -17.3353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500  -16.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514108

   ---

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: 473.96

Molecular Weight (Monoisotopic): 473.1830

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 90.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.34

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.58

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data