N-(4-((1R,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyloxy)phenyl)acrylamide

ID: ALA4780821

PubChem CID: 134560480

Max Phase: Preclinical

Molecular Formula: C27H26ClN5O2

Molecular Weight: 487.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1

Standard InChI:  InChI=1S/C27H26ClN5O2/c1-2-25(34)31-17-10-12-19(13-11-17)35-20-7-5-6-18(14-20)32-27-30-16-23(28)26(33-27)22-15-29-24-9-4-3-8-21(22)24/h2-4,8-13,15-16,18,20,29H,1,5-7,14H2,(H,31,34)(H,30,32,33)/t18-,20-/m1/s1

Standard InChI Key:  TWMKLBGOEVXSBH-UYAOXDASSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4780821

   ---

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: 487.99

Molecular Weight (Monoisotopic): 487.1775

AlogP: 6.20

#Rotatable Bonds: 7

Polar Surface Area: 91.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.01

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.48

References

1.  (2020)  Inhibitors of cyclin-dependent kinase 12 (cdk12) and uses thereof, 

Source

Source(1):

• Patent Bioactivity Data