N-(4-Fluorophenethyl)-2-imino-10-methyl-5-oxo-1-(2-(thiophen-2-yl)ethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide

ID: ALA4558695

PubChem CID: 155557750

Max Phase: Preclinical

Molecular Formula: C27H24FN5O2S

Molecular Weight: 501.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccc(F)cc4)c(=N)n(CCc4cccs4)c3nc12

Standard InChI:  InChI=1S/C27H24FN5O2S/c1-17-4-2-13-33-24(17)31-25-22(27(33)35)16-21(23(29)32(25)14-11-20-5-3-15-36-20)26(34)30-12-10-18-6-8-19(28)9-7-18/h2-9,13,15-16,29H,10-12,14H2,1H3,(H,30,34)

Standard InChI Key:  VRVYFHQPZZXJKC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 33 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558695

   ---

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: 501.59

Molecular Weight (Monoisotopic): 501.1635

AlogP: 3.85

#Rotatable Bonds: 7

Polar Surface Area: 92.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.30

CX LogP: 3.91

CX LogD: 3.66

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.93

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