SID862016

ID: ALA1567597

Chembl Id: CHEMBL1567597

Cas Number: 579443-44-0

PubChem CID: 663246

Max Phase: Preclinical

Molecular Formula: C26H22N6O3

Molecular Weight: 466.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3cccnc3)c2=N)cc1

Standard InChI:  InChI=1S/C26H22N6O3/c1-35-19-9-7-17(8-10-19)15-29-25(33)20-13-21-24(30-22-6-2-3-12-31(22)26(21)34)32(23(20)27)16-18-5-4-11-28-14-18/h2-14,27H,15-16H2,1H3,(H,29,33)

Standard InChI Key:  NHILPUIUUHRSGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1567597

   6-imino-N-[(4-methoxyphenyl)methyl]-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

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

Calculated Properties

Molecular Weight: 466.50

Molecular Weight (Monoisotopic): 466.1753

AlogP: 2.51

#Rotatable Bonds: 6

Polar Surface Area: 114.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 1.50

CX LogD: 1.42

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.66

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays