N-((4,5-difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(1-methyl-1H-pyrazol-4-yl)-2-morpholino-9H-purin-6-amine

ID: ALA4852083

Chembl Id: CHEMBL4852083

PubChem CID: 146254108

Max Phase: Preclinical

Molecular Formula: C21H20F2N10O

Molecular Weight: 466.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)cn1

Standard InChI:  InChI=1S/C21H20F2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-4-6-34-7-5-32)24-9-15-27-14-3-2-13(22)16(23)17(14)28-15/h2-3,8,10-11H,4-7,9H2,1H3,(H,27,28)(H,24,29,30)

Standard InChI Key:  YEKKFBQFUXNWHX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4852083

   ---

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: 466.46

Molecular Weight (Monoisotopic): 466.1790

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 114.60

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.53

CX Basic pKa: 4.59

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -2.03

References

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

Source

Source(1):

• Patent Bioactivity Data