N-(5-((4-ethylpiperazin-1-yl)methyl)-6-methylpyridin-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: ALA4211479

PubChem CID: 129102568

Max Phase: Preclinical

Molecular Formula: C29H34F2N8

Molecular Weight: 532.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1

Standard InChI:  InChI=1S/C29H34F2N8/c1-5-37-10-12-38(13-11-37)17-19-6-7-24(33-18(19)2)34-28-32-16-22(31)26(36-28)20-14-21(30)27-23(15-20)39-25(35-27)8-9-29(39,3)4/h6-7,14-16H,5,8-13,17H2,1-4H3,(H,32,33,34,36)

Standard InChI Key:  DHQOXLRGBCLMFX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4211479

   ---

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: 532.64

Molecular Weight (Monoisotopic): 532.2874

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 75.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.42

CX Basic pKa: 7.98

CX LogP: 4.70

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -1.14

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