2-amino-6-(4-(4,6-bis(phenylamino)-1,3,5-triazin-2-ylamino)phenyl)-4-(4-chlorophenyl)nicotinonitrile

ID: ALA573821

PubChem CID: 45113254

Max Phase: Preclinical

Molecular Formula: C33H24ClN9

Molecular Weight: 582.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)nc1N

Standard InChI:  InChI=1S/C33H24ClN9/c34-23-15-11-21(12-16-23)27-19-29(40-30(36)28(27)20-35)22-13-17-26(18-14-22)39-33-42-31(37-24-7-3-1-4-8-24)41-32(43-33)38-25-9-5-2-6-10-25/h1-19H,(H2,36,40)(H3,37,38,39,41,42,43)

Standard InChI Key:  ZKVSYSUEKFDQID-UHFFFAOYSA-N

Molfile:  

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  4  5  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA573821

   2-Amino-4-(4-chlorophenyl)-6-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]pyridine-3-carbonitrile

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

Calculated Properties

Molecular Weight: 582.07

Molecular Weight (Monoisotopic): 581.1843

AlogP: 7.94

#Rotatable Bonds: 8

Polar Surface Area: 137.46

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa: 4.29

CX LogP: 8.90

CX LogD: 8.90

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: -1.01

References

1. Solankee A, Kapadia K, Ana Cirić, Soković M, Doytchinova I, Geronikaki A..  (2010)  Synthesis of some new S-triazine based chalcones and their derivatives as potent antimicrobial agents.,  45  (2): [PMID:19926364] [10.1016/j.ejmech.2009.10.037]

Source

Source(1):

• Scientific Literature