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

ID: ALA4207079

Chembl Id: CHEMBL4207079

PubChem CID: 145976421

Max Phase: Preclinical

Molecular Formula: C23H18F4N8O

Molecular Weight: 498.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cc(F)cc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1

Standard InChI:  InChI=1S/C23H18F4N8O/c24-12-7-13(25)9-14(8-12)35-11-29-20-21(32-23(33-22(20)35)34-3-5-36-6-4-34)28-10-17-30-16-2-1-15(26)18(27)19(16)31-17/h1-2,7-9,11H,3-6,10H2,(H,30,31)(H,28,32,33)

Standard InChI Key:  NGTUSLMZDSMVRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4207079

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 498.44

Molecular Weight (Monoisotopic): 498.1540

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 96.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.53

CX Basic pKa: 4.65

CX LogP: 3.88

CX LogD: 3.87

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.78

References

1. Monastyrskyi A, Nilchan N, Quereda V, Noguchi Y, Ruiz C, Grant W, Cameron M, Duckett D, Roush W..  (2018)  Development of dual casein kinase 1δ/1ε (CK1δ/ε) inhibitors for treatment of breast cancer.,  26  (3): [PMID:29289448] [10.1016/j.bmc.2017.12.020]

Source

Source(1):

• Scientific Literature