ID: ALA5268913

Max Phase: Preclinical

Molecular Formula: C21H21F3N6O3S

Molecular Weight: 494.50

Representations

Canonical SMILES:  COC(C(=O)Cc1cnc(NC2CCN(c3cncnn3)C2)s1)c1cccc(OC(F)(F)F)c1

Standard InChI:  InChI=1S/C21H21F3N6O3S/c1-32-19(13-3-2-4-15(7-13)33-21(22,23)24)17(31)8-16-9-26-20(34-16)28-14-5-6-30(11-14)18-10-25-12-27-29-18/h2-4,7,9-10,12,14,19H,5-6,8,11H2,1H3,(H,26,28)

Standard InChI Key:  RBHVIJKRBBVPOP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 494.50

Molecular Weight (Monoisotopic): 494.1348

AlogP: 3.42

#Rotatable Bonds: 9

Polar Surface Area: 102.36

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.13

CX Basic pKa: 3.67

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.66

References

1. Cascioferro S, Parrino B, Spanò V, Carbone A, Montalbano A, Barraja P, Diana P, Cirrincione G..  (2017)  An overview on the recent developments of 1,2,4-triazine derivatives as anticancer compounds.,  142  [PMID:28851503] [10.1016/j.ejmech.2017.08.009]

Source

Source(1):

• Scientific Literature