ID: ALA2238378

Max Phase: Preclinical

Molecular Formula: C22H19N7O3

Molecular Weight: 429.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H19N7O3/c1-29-17-5-3-2-4-16(17)18(12-19(29)31)32-22-27-20(24-10-11-30)26-21(28-22)25-15-8-6-14(13-23)7-9-15/h2-9,12,30H,10-11H2,1H3,(H2,24,25,26,27,28)

Standard InChI Key:  WSCUEGLKIRBKOB-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: 429.44

Molecular Weight (Monoisotopic): 429.1549

AlogP: 2.54

#Rotatable Bonds: 7

Polar Surface Area: 137.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.39

CX Basic pKa: 4.00

CX LogP: 2.51

CX LogD: 2.51

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.27

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