N-(5-((4-cyclopropylpiperazin-1-yl)methyl)pyridin-2-yl)-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-7-yl)pyrimidin-2-amine

ID: ALA4207451

PubChem CID: 129102577

Max Phase: Preclinical

Molecular Formula: C29H32F2N8

Molecular Weight: 530.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C7CC7)CC6)cn5)ncc4F)cc3n21

Standard InChI:  InChI=1S/C29H32F2N8/c1-29(2)8-7-25-35-27-21(30)13-19(14-23(27)39(25)29)26-22(31)16-33-28(36-26)34-24-6-3-18(15-32-24)17-37-9-11-38(12-10-37)20-4-5-20/h3,6,13-16,20H,4-5,7-12,17H2,1-2H3,(H,32,33,34,36)

Standard InChI Key:  FOHJPPOWZXGQDX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4207451

   ---

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: 530.63

Molecular Weight (Monoisotopic): 530.2718

AlogP: 4.87

#Rotatable Bonds: 6

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.27

CX Basic pKa: 7.76

CX LogP: 4.67

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -1.19

References

1. Wang Y, Liu WJ, Yin L, Li H, Chen ZH, Zhu DX, Song XQ, Cheng ZZ, Song P, Wang Z, Li ZG..  (2018)  Design and synthesis of 4-(2,3-dihydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-7-yl)-N-(5-(piperazin-1-ylmethyl)pyridine-2-yl)pyrimidin-2-amine as a highly potent and selective cyclin-dependent kinases 4 and 6 inhibitors and the discovery of structure-activity relationships.,  28  (5): [PMID:29429832] [10.1016/j.bmcl.2017.12.068]

Source

Source(1):

• Scientific Literature