ID: ALA2235896

Max Phase: Preclinical

Molecular Formula: C24H20F3N9O

Molecular Weight: 507.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(c2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Oc3ncnc4ccccc34)n2)CC1

Standard InChI:  InChI=1S/C24H20F3N9O/c1-35-8-10-36(11-9-35)22-32-21(31-16-7-6-15(13-28)18(12-16)24(25,26)27)33-23(34-22)37-20-17-4-2-3-5-19(17)29-14-30-20/h2-7,12,14H,8-11H2,1H3,(H,31,32,33,34)

Standard InChI Key:  NHMNGSPWGRVAFT-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: 507.48

Molecular Weight (Monoisotopic): 507.1743

AlogP: 3.99

#Rotatable Bonds: 5

Polar Surface Area: 115.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.03

CX Basic pKa: 7.00

CX LogP: 5.57

CX LogD: 5.42

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.89

References

1. Patel RV, Kumari P, Rajani DP, Chikhalia KH.  (2012)  Discovery of 2-(4-cyano-3-trifluoromethylphenyl amino)-4-(4-quinazolinyloxy)-6-piperazinyl(piperidinyl)-s-triazines as potential antibacterial agents,  21  (12): [10.1007/s00044-011-9950-4]

Source

Source(1):

• Scientific Literature