3-benzyl-1-(4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-(4-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)phenyl)urea

ID: ALA5193291

Max Phase: Preclinical

Molecular Formula: C32H32N6O2

Molecular Weight: 532.65

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O

Standard InChI:  InChI=1S/C32H32N6O2/c1-37-22-26(10-18-31(37)39)25-8-13-28(14-9-25)38(32(40)35-20-23-5-3-2-4-6-23)29-15-11-27(12-16-29)36-30-17-7-24(19-33)21-34-30/h2-10,13-14,17-18,21-22,27,29H,11-12,15-16,20H2,1H3,(H,34,36)(H,35,40)

Standard InChI Key:  HDJBGURZVALLMD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    5.7144   -3.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 35  1  0
 37 36  1  0
 33 38  1  0
 38 37  2  0
 35 39  1  0
 36 40  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5193291

   ---

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: 532.65

Molecular Weight (Monoisotopic): 532.2587

AlogP: 5.46

#Rotatable Bonds: 7

Polar Surface Area: 103.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.70

CX LogP: 4.08

CX LogD: 4.08

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: -1.51

References

1. Lei P, Zhang J, Liao P, Ren C, Wang J, Wang Y..  (2022)  Current progress and novel strategies that target CDK12 for drug discovery.,  240  [PMID:35868123] [10.1016/j.ejmech.2022.114603]

Source

Source(1):

• Scientific Literature