ID: ALA66782

Max Phase: Preclinical

Molecular Formula: C19H16N6O2

Molecular Weight: 360.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Nc2nc(N)nc(-c3ccccc3)n2)ccc1-c1cnco1

Standard InChI:  InChI=1S/C19H16N6O2/c1-26-15-9-13(7-8-14(15)16-10-21-11-27-16)22-19-24-17(23-18(20)25-19)12-5-3-2-4-6-12/h2-11H,1H3,(H3,20,22,23,24,25)

Standard InChI Key:  CMBCCZAWOWOXBW-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: 360.38

Molecular Weight (Monoisotopic): 360.1335

AlogP: 3.53

#Rotatable Bonds: 5

Polar Surface Area: 111.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 5.75

CX LogP: 3.23

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.22

References

1. Pitts WJ, Guo J, Dhar TG, Shen Z, Gu HH, Watterson SH, Bednarz MS, Chen BC, Barrish JC, Bassolino D, Cheney D, Fleener CA, Rouleau KA, Hollenbaugh DL, Iwanowicz EJ..  (2002)  Rapid synthesis of triazine inhibitors of inosine monophosphate dehydrogenase.,  12  (16): [PMID:12127522] [10.1016/s0960-894x(02)00351-7]

2. 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