6-(1-(3-(4,5-bis(4-methoxyphenyl)oxazol-2-yl)phenyl)-1H-1,2,3-triazol-4-yl)-N2,N2,N4,N4-tetraethyl-1,3,5-triazine-2,4-diamine

ID: ALA4557303

PubChem CID: 155554387

Max Phase: Preclinical

Molecular Formula: C36H39N9O3

Molecular Weight: 645.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1nc(-c2cn(-c3cccc(-c4nc(-c5ccc(OC)cc5)c(-c5ccc(OC)cc5)o4)c3)nn2)nc(N(CC)CC)n1

Standard InChI:  InChI=1S/C36H39N9O3/c1-7-43(8-2)35-38-33(39-36(40-35)44(9-3)10-4)30-23-45(42-41-30)27-13-11-12-26(22-27)34-37-31(24-14-18-28(46-5)19-15-24)32(48-34)25-16-20-29(47-6)21-17-25/h11-23H,7-10H2,1-6H3

Standard InChI Key:  OCOUAPHNJBCZPU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4557303

   ---

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: 645.77

Molecular Weight (Monoisotopic): 645.3176

AlogP: 6.82

#Rotatable Bonds: 13

Polar Surface Area: 120.35

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 3.02

CX LogP: 8.32

CX LogD: 8.32

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.13

Np Likeness Score: -1.10

References

1. Patil PC, Tan J, Demuth DR, Luzzio FA..  (2019)  'Second-generation' 1,2,3-triazole-based inhibitors of Porphyromonas gingivalis adherence to oral streptococci and biofilm formation.,  10  (2): [PMID:30881614] [10.1039/C8MD00405F]

Source

Source(1):

• Scientific Literature