ID: ALA422976

Max Phase: Preclinical

Molecular Formula: C13H17F9N6O4

Molecular Weight: 492.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCOCN(CC(F)(F)F)c1nc(N(CO)CC(F)(F)F)nc(N(CO)CC(F)(F)F)n1

Standard InChI:  InChI=1S/C13H17F9N6O4/c14-11(15,16)1-26(4-29)8-23-9(27(5-30)2-12(17,18)19)25-10(24-8)28(6-32-7-31)3-13(20,21)22/h29-31H,1-7H2

Standard InChI Key:  RFLZZGBOUXLBHA-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: 492.30

Molecular Weight (Monoisotopic): 492.1168

AlogP: 0.80

#Rotatable Bonds: 11

Polar Surface Area: 118.31

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.87

CX Basic pKa: 7.52

CX LogP: 3.40

CX LogD: 3.04

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: -0.27

References

1. Jarman M, Coley HM, Judson IR, Thornton TJ, Wilman DE, Abel G, Rutty CJ..  (1993)  Synthesis and cytotoxicity of potential tumor-inhibitory analogues of trimelamol (2,4,6-tris[(hydroxymethyl)methylamino]-1,3,5-triazine) having electron-withdrawing groups in place of methyl.,  36  (26): [PMID:8277501] [10.1021/jm00078a008]

Source

Source(1):

• Scientific Literature