N-(5,6-Bis((4-(2-fluorobenzyl)piperazin-1-yl)methyl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-2-yl)octanamide

ID: ALA4788342

PubChem CID: 152264085

Max Phase: Preclinical

Molecular Formula: C38H50F2N8O2

Molecular Weight: 688.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4ccccc4F)CC3)c(CN3CCN(Cc4ccccc4F)CC3)c2c(=O)[nH]1

Standard InChI:  InChI=1S/C38H50F2N8O2/c1-2-3-4-5-6-15-34(49)42-38-43-36-35(37(50)44-38)30(26-47-20-16-45(17-21-47)24-28-11-7-9-13-31(28)39)33(41-36)27-48-22-18-46(19-23-48)25-29-12-8-10-14-32(29)40/h7-14H,2-6,15-27H2,1H3,(H3,41,42,43,44,49,50)

Standard InChI Key:  WHYBLXOLASEUMC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4788342

   ---

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: 688.87

Molecular Weight (Monoisotopic): 688.4025

AlogP: 5.46

#Rotatable Bonds: 15

Polar Surface Area: 103.60

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.87

CX Basic pKa: 7.02

CX LogP: 5.75

CX LogD: 5.57

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.14

Np Likeness Score: -0.80

References

1. Lee JH,El-Damasy AK,Seo SH,Gadhe CG,Pae AN,Jeong N,Hong SS,Keum G.  (2018)  Novel 5,6-disubstituted pyrrolo[2,3-d]pyrimidine derivatives as broad spectrum antiproliferative agents: Synthesis, cell based assays, kinase profile and molecular docking study.,  26  (21): [PMID:30385226] [10.1016/j.bmc.2018.10.004]

Source

Source(1):

• Scientific Literature