ID: ALA570394

Max Phase: Preclinical

Molecular Formula: C36H41N15O

Molecular Weight: 699.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)cc1

Standard InChI:  InChI=1S/C36H41N15O/c37-25-11-7-23(8-12-25)15-17-41-32-48-34(51-36(49-32)45-30-6-2-4-27(39)22-30)43-28-13-9-24(10-14-28)16-18-40-31-46-33(42-19-20-52)50-35(47-31)44-29-5-1-3-26(38)21-29/h1-14,21-22,52H,15-20,37-39H2,(H3,40,42,44,46,47,50)(H3,41,43,45,48,49,51)

Standard InChI Key:  CRWAVDCABCBQJR-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: 699.83

Molecular Weight (Monoisotopic): 699.3619

AlogP: 4.75

#Rotatable Bonds: 17

Polar Surface Area: 247.81

Molecular Species: NEUTRAL

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.70

CX Basic pKa: 7.79

CX LogP: 5.40

CX LogD: 4.85

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.06

Np Likeness Score: -0.47

References

1. Zacharie B, Abbott SD, Bienvenu JF, Cameron AD, Cloutier J, Duceppe JS, Ezzitouni A, Fortin D, Houde K, Lauzon C, Moreau N, Perron V, Wilb N, Asselin M, Doucet A, Fafard ME, Gaudreau D, Grouix B, Sarra-Bournet F, St-Amant N, Gagnon L, Penney CL..  (2010)  2,4,6-trisubstituted triazines as protein a mimetics for the treatment of autoimmune diseases.,  53  (3): [PMID:20047277] [10.1021/jm901403r]

Source

Source(1):

• Scientific Literature