N-((4,5-difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(5-methylisoxazol-3-yl)-2-morpholino-9H-purin-6-amine

ID: ALA4847754

Chembl Id: CHEMBL4847754

PubChem CID: 146254109

Max Phase: Preclinical

Molecular Formula: C21H19F2N9O2

Molecular Weight: 467.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)no1

Standard InChI:  InChI=1S/C21H19F2N9O2/c1-11-8-15(30-34-11)32-10-25-18-19(28-21(29-20(18)32)31-4-6-33-7-5-31)24-9-14-26-13-3-2-12(22)16(23)17(13)27-14/h2-3,8,10H,4-7,9H2,1H3,(H,26,27)(H,24,28,29)

Standard InChI Key:  RXPRVDHTUVMMTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4847754

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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: 467.44

Molecular Weight (Monoisotopic): 467.1630

AlogP: 2.72

#Rotatable Bonds: 5

Polar Surface Area: 122.81

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: 5.22

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -2.10

References

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

Source

Source(1):

• Patent Bioactivity Data