ID: ALA2238382

Max Phase: Preclinical

Molecular Formula: C21H17N7O2

Molecular Weight: 399.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1

Standard InChI:  InChI=1S/C21H17N7O2/c1-23-19-25-20(24-14-9-7-13(12-22)8-10-14)27-21(26-19)30-17-11-18(29)28(2)16-6-4-3-5-15(16)17/h3-11H,1-2H3,(H2,23,24,25,26,27)

Standard InChI Key:  XFVXTKSIZPZXFB-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: 399.41

Molecular Weight (Monoisotopic): 399.1444

AlogP: 3.17

#Rotatable Bonds: 5

Polar Surface Area: 117.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.39

CX Basic pKa: 4.06

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.26

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