N',N''',N'''''-((1E,1'E,1''E)-(((1,3,5-triazine-2,4,6-triyl)tris(oxy))tris(benzene-4,1-diyl))tris(methanylylidene))tris(4-nitrobenzohydrazide)

ID: ALA4513544

PubChem CID: 155538863

Max Phase: Preclinical

Molecular Formula: C45H30N12O12

Molecular Weight: 930.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1ccc(Oc2nc(Oc3ccc(/C=N/NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)nc(Oc3ccc(/C=N/NC(=O)c4ccc([N+](=O)[O-])cc4)cc3)n2)cc1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C45H30N12O12/c58-40(31-7-13-34(14-8-31)55(61)62)52-46-25-28-1-19-37(20-2-28)67-43-49-44(68-38-21-3-29(4-22-38)26-47-53-41(59)32-9-15-35(16-10-32)56(63)64)51-45(50-43)69-39-23-5-30(6-24-39)27-48-54-42(60)33-11-17-36(18-12-33)57(65)66/h1-27H,(H,52,58)(H,53,59)(H,54,60)/b46-25+,47-26+,48-27+

Standard InChI Key:  RJOBCNIPUOHZNF-IBLHGWQZSA-N

Molfile:  

 
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M  CHG  6  61   1  63  -1  64   1  66  -1  67   1  69  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4513544

   ---

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: 930.81

Molecular Weight (Monoisotopic): 930.2106

AlogP: 7.26

#Rotatable Bonds: 18

Polar Surface Area: 320.16

Molecular Species: NEUTRAL

HBA: 18

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.03

CX Basic pKa: ┄

CX LogP: 9.18

CX LogD: 9.17

Aromatic Rings: 7

Heavy Atoms: 69

QED Weighted: 0.04

Np Likeness Score: -0.68

References

1. Reis JS, Corrêa MA, Ribeiro CA, Dos Santos JL..  (2019)  Synthesis and evaluation of 1,3,5-triazine derivatives as sunscreens useful to prevent skin cancer.,  29  (24): [PMID:31732408] [10.1016/j.bmcl.2019.126755]

Source

Source(1):

• Scientific Literature