ID: ALA3272505

Max Phase: Preclinical

Molecular Formula: C21H28N8O

Molecular Weight: 408.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C=O.Nc1nc(N)c2nc(CN3CCCCC3c3ccccc3)cnc2n1

Standard InChI:  InChI=1S/C18H21N7.C3H7NO/c19-16-15-17(24-18(20)23-16)21-10-13(22-15)11-25-9-5-4-8-14(25)12-6-2-1-3-7-12;1-4(2)3-5/h1-3,6-7,10,14H,4-5,8-9,11H2,(H4,19,20,21,23,24);3H,1-2H3

Standard InChI Key:  OSIIUCDTFSFBKV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 408.51

Molecular Weight (Monoisotopic): 408.2386

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

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CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Worth DF, Johnson J, Elslager EF, Werbel LM..  (1978)  Folate antagonists. 10. Synthesis and antimalarial effects of 6-[[(aryl and aralkyl)amino]methyl]-2,4-pteridinediamines and -pteridinediamine 8-oxides.,  21  (4): [PMID:349157] [10.1021/jm00202a003]

Source

Source(1):

• Scientific Literature