ID: ALA2238381

Max Phase: Preclinical

Molecular Formula: C31H26N8O3

Molecular Weight: 558.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2[nH]cc(CCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4cc(=O)n(C)c5ccccc45)n3)c2c1

Standard InChI:  InChI=1S/C31H26N8O3/c1-39-26-6-4-3-5-23(26)27(16-28(39)40)42-31-37-29(36-30(38-31)35-21-9-7-19(17-32)8-10-21)33-14-13-20-18-34-25-12-11-22(41-2)15-24(20)25/h3-12,15-16,18,34H,13-14H2,1-2H3,(H2,33,35,36,37,38)

Standard InChI Key:  ROACVFQLPHPLCE-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: 558.60

Molecular Weight (Monoisotopic): 558.2128

AlogP: 5.28

#Rotatable Bonds: 9

Polar Surface Area: 142.77

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.39

CX Basic pKa: 4.02

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -1.09

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