ID: ALA2238379

Max Phase: Preclinical

Molecular Formula: C27H21N7O2

Molecular Weight: 475.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)cc(Oc2nc(NCc3ccccc3)nc(Nc3ccc(C#N)cc3)n2)c2ccccc21

Standard InChI:  InChI=1S/C27H21N7O2/c1-34-22-10-6-5-9-21(22)23(15-24(34)35)36-27-32-25(29-17-19-7-3-2-4-8-19)31-26(33-27)30-20-13-11-18(16-28)12-14-20/h2-15H,17H2,1H3,(H2,29,30,31,32,33)

Standard InChI Key:  HWHHLTHFOITCGU-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: 475.51

Molecular Weight (Monoisotopic): 475.1757

AlogP: 4.74

#Rotatable Bonds: 7

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: 3.97

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.28

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