ID: ALA2238383

Max Phase: Preclinical

Molecular Formula: C22H19N7O2

Molecular Weight: 413.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1

Standard InChI:  InChI=1S/C22H19N7O2/c1-28(2)21-25-20(24-15-10-8-14(13-23)9-11-15)26-22(27-21)31-18-12-19(30)29(3)17-7-5-4-6-16(17)18/h4-12H,1-3H3,(H,24,25,26,27)

Standard InChI Key:  ZXFOVFLQAQOPJT-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: 413.44

Molecular Weight (Monoisotopic): 413.1600

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 108.96

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.38

CX Basic pKa: 3.90

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.47

References

1. Patel PK, Patel RV, Mahajan DH, Parikh PA, Mehta GN, Chikhalia KH.  (2012)  Design, synthesis, characterization, and in vitro antimicrobial action of novel trisubstituted s-triazines,  21  (10): [10.1007/s00044-011-9849-0]

Source

Source(1):

• Scientific Literature