methyl-1-[4-(1,6-dimethyl-5,7-dioxo-pyrimido[5,4-e][1,2,4]triazin-3-yl)phenyl]cyclopropanecarboxylate

ID: ALA4639254

PubChem CID: 156013357

Max Phase: Preclinical

Molecular Formula: C18H17N5O4

Molecular Weight: 367.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)C1(c2ccc(-c3nc4c(=O)n(C)c(=O)nc-4n(C)n3)cc2)CC1

Standard InChI:  InChI=1S/C18H17N5O4/c1-22-15(24)12-14(20-17(22)26)23(2)21-13(19-12)10-4-6-11(7-5-10)18(8-9-18)16(25)27-3/h4-7H,8-9H2,1-3H3

Standard InChI Key:  TWFUMRWELGGOTI-UHFFFAOYSA-N

Molfile:  

 
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   22.4315  -11.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8399  -10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483  -12.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7483  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4577  -14.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4577  -12.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630  -12.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1595  -13.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8657  -14.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5798  -13.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5833  -12.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8726  -12.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4577  -11.5439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0371  -14.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8611  -14.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0353  -12.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2955  -12.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0054  -12.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7189  -12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7237  -11.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0090  -11.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2984  -11.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1391  -11.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8479  -11.1638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1369  -12.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5545  -11.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0
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  5 15  2  0
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 18 19  2  0
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 12 18  1  0
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  2 24  1  0
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 24 26  2  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4639254

   ---

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: 367.37

Molecular Weight (Monoisotopic): 367.1281

AlogP: 0.25

#Rotatable Bonds: 3

Polar Surface Area: 108.97

Molecular Species: ┄

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.20

CX LogD: 1.20

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.69

References

1. Letfus V, Jelić D, Bokulić A, Petrinić Grba A, Koštrun S..  (2020)  Rational design, synthesis and biological profiling of new KDM4C inhibitors.,  28  (1): [PMID:31784197] [10.1016/j.bmc.2019.115128]

Source

Source(1):

• Scientific Literature