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

ID: ALA4560190

PubChem CID: 155558250

Max Phase: Preclinical

Molecular Formula: C27H37N7O4

Molecular Weight: 523.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(CCCN4CCOCC4)c3nc12

Standard InChI:  InChI=1S/C27H37N7O4/c1-20-5-2-9-34-24(20)30-25-22(27(34)36)19-21(26(35)29-6-3-7-31-11-15-37-16-12-31)23(28)33(25)10-4-8-32-13-17-38-18-14-32/h2,5,9,19,28H,3-4,6-8,10-18H2,1H3,(H,29,35)

Standard InChI Key:  QSAQEPIFZLAQKE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560190

   ---

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: 523.64

Molecular Weight (Monoisotopic): 523.2907

AlogP: 0.61

#Rotatable Bonds: 9

Polar Surface Area: 117.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.66

CX LogP: -0.45

CX LogD: -1.06

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.47

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