4-[7-(diethylamino)-2-imino-chromen-3-yl]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-amine

ID: ALA5219557

PubChem CID: 168298850

Max Phase: Preclinical

Molecular Formula: C26H30N8O

Molecular Weight: 470.58

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc2cc(-c3nc(N)nc(N4CCN(c5ccccc5)CC4)n3)c(=N)oc2c1

Standard InChI:  InChI=1S/C26H30N8O/c1-3-32(4-2)20-11-10-18-16-21(23(27)35-22(18)17-20)24-29-25(28)31-26(30-24)34-14-12-33(13-15-34)19-8-6-5-7-9-19/h5-11,16-17,27H,3-4,12-15H2,1-2H3,(H2,28,29,30,31)

Standard InChI Key:  VZDQERSWDNKZPU-UHFFFAOYSA-N

Molfile:  

 
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 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5219557

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 470.58

Molecular Weight (Monoisotopic): 470.2543

AlogP: 3.52

#Rotatable Bonds: 6

Polar Surface Area: 111.40

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.49

CX LogP: 5.48

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -1.11

References

1. Shahari MSB, Dolzhenko AV..  (2022)  A closer look at N²,6-substituted 1,3,5-triazine-2,4-diamines: Advances in synthesis and biological activities.,  241  [PMID:35981459] [10.1016/j.ejmech.2022.114645]

Source

Source(1):

• Scientific Literature