(S)-(4-(6-(((5,6-dichloro-1H-benzo[d]imidazol-2-yl)methyl)amino)-9-(1-methyl-1H-pyrazol-4-yl)-9H-purin-2-yl)morpholin-3-yl)methanol

ID: ALA4849960

PubChem CID: 146242065

Max Phase: Preclinical

Molecular Formula: C22H22Cl2N10O2

Molecular Weight: 529.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOC[C@@H]4CO)nc32)cn1

Standard InChI:  InChI=1S/C22H22Cl2N10O2/c1-32-8-12(6-27-32)34-11-26-19-20(25-7-18-28-16-4-14(23)15(24)5-17(16)29-18)30-22(31-21(19)34)33-2-3-36-10-13(33)9-35/h4-6,8,11,13,35H,2-3,7,9-10H2,1H3,(H,28,29)(H,25,30,31)/t13-/m0/s1

Standard InChI Key:  IURVWZJAXQBDOE-ZDUSSCGKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4849960

   ---

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: 529.39

Molecular Weight (Monoisotopic): 528.1304

AlogP: 2.54

#Rotatable Bonds: 6

Polar Surface Area: 134.83

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.15

CX Basic pKa: 5.40

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.49

References

1.  (2019)  Small molecule inhibitors of cdk12/cdk13, 

Source

Source(1):

• Patent Bioactivity Data