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

ID: ALA4588551

PubChem CID: 155567400

Max Phase: Preclinical

Molecular Formula: C27H30N6O3

Molecular Weight: 486.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(Cc4ccccc4)c3nc12

Standard InChI:  InChI=1S/C27H30N6O3/c1-19-7-5-12-32-24(19)30-25-22(27(32)35)17-21(23(28)33(25)18-20-8-3-2-4-9-20)26(34)29-10-6-11-31-13-15-36-16-14-31/h2-5,7-9,12,17,28H,6,10-11,13-16,18H2,1H3,(H,29,34)

Standard InChI Key:  KEUQLQKVVOPWIC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4588551

   ---

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: 486.58

Molecular Weight (Monoisotopic): 486.2379

AlogP: 1.94

#Rotatable Bonds: 7

Polar Surface Area: 104.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.22

CX LogP: 1.41

CX LogD: 1.17

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.63

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