1-(2-Fluorophenethyl)-2-imino-10-methyl-N-(3-morpholinopropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4580666

PubChem CID: 155561601

Max Phase: Preclinical

Molecular Formula: C28H31FN6O3

Molecular Weight: 518.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(CCc4ccccc4F)c3nc12

Standard InChI:  InChI=1S/C28H31FN6O3/c1-19-6-4-12-35-25(19)32-26-22(28(35)37)18-21(27(36)31-10-5-11-33-14-16-38-17-15-33)24(30)34(26)13-9-20-7-2-3-8-23(20)29/h2-4,6-8,12,18,30H,5,9-11,13-17H2,1H3,(H,31,36)

Standard InChI Key:  RQHWLSHOYNVTER-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   35.9770   -6.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4580666

   ---

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: 518.59

Molecular Weight (Monoisotopic): 518.2442

AlogP: 2.27

#Rotatable Bonds: 8

Polar Surface Area: 104.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 1.84

CX LogD: 1.43

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.83

References

1. Dong Z, Wang Z, Guo ZQ, Gong S, Zhang T, Liu J, Luo C, Jiang H, Yang CG..  (2020)  Structure-Activity Relationship of SPOP Inhibitors against Kidney Cancer.,  63  (9): [PMID:32297747] [10.1021/acs.jmedchem.0c00161]

Source

Source(1):

• Scientific Literature