1-(1-(6-(4-phenoxyphenyl)pyrimidin-4-yl)piperidin-4-yl)-3-phenylurea

ID: ALA5288756

Max Phase: Preclinical

Molecular Formula: C28H27N5O2

Molecular Weight: 465.56

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)NC1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)CC1

Standard InChI:  InChI=1S/C28H27N5O2/c34-28(31-22-7-3-1-4-8-22)32-23-15-17-33(18-16-23)27-19-26(29-20-30-27)21-11-13-25(14-12-21)35-24-9-5-2-6-10-24/h1-14,19-20,23H,15-18H2,(H2,31,32,34)

Standard InChI Key:  AOTPOMLQIGIUHJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.0634    1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5395   -2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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 17 28  1  0
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 31 30  2  0
 32 31  1  0
 33 32  2  0
 34 33  1  0
 35 34  2  0
 30 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5288756

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 465.56

Molecular Weight (Monoisotopic): 465.2165

AlogP: 5.73

#Rotatable Bonds: 6

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.56

CX Basic pKa: 4.84

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.55

References

1. Goel P, Alam O, Naim MJ, Nawaz F, Iqbal M, Alam MI..  (2018)  Recent advancement of piperidine moiety in treatment of cancer- A review.,  157  [PMID:30114660] [10.1016/j.ejmech.2018.08.017]

Source

Source(1):

• Scientific Literature