N-(4-((1-(3,4-Dichlorobenzyl)-3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino)benzoyl)-L-aspartic acid

ID: ALA5084848

PubChem CID: 166633474

Max Phase: Preclinical

Molecular Formula: C25H22Cl2N6O7

Molecular Weight: 589.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(Nc2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C

Standard InChI:  InChI=1S/C25H22Cl2N6O7/c1-31-19-20(32(2)25(40)33(22(19)37)11-12-3-8-15(26)16(27)9-12)30-24(31)28-14-6-4-13(5-7-14)21(36)29-17(23(38)39)10-18(34)35/h3-9,17H,10-11H2,1-2H3,(H,28,30)(H,29,36)(H,34,35)(H,38,39)/t17-/m0/s1

Standard InChI Key:  HGAMFGGJSDSQCT-KRWDZBQOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5084848

   ---

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: 589.39

Molecular Weight (Monoisotopic): 588.0927

AlogP: 2.19

#Rotatable Bonds: 9

Polar Surface Area: 177.55

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.21

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: -2.71

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.19

References

1. Lee LC, Peng YH, Chang HH, Hsu T, Lu CT, Huang CH, Hsueh CC, Kung FC, Kuo CC, Jiaang WT, Wu SY..  (2021)  Xanthine Derivatives Reveal an Allosteric Binding Site in Methylenetetrahydrofolate Dehydrogenase 2 (MTHFD2).,  64  (15.0): [PMID:34337952] [10.1021/acs.jmedchem.1c00663]

2. Eadsforth, Thomas C and 13 more authors.  2015-10-22  Characterization of 2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl Ureido Based Inhibitors of Trypanosoma brucei FolD and Testing for Antiparasitic Activity.  [PMID:26322631]

Source

Source(1):

• Scientific Literature