SID24782282

ID: ALA3191022

Chembl Id: CHEMBL3191022

PubChem CID: 135460458

Max Phase: Preclinical

Molecular Formula: C18H18N4O4

Molecular Weight: 354.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(C)nc2cc(C(=O)N/N=C/c3ccc(O)c(O)c3O)ccc21

Standard InChI:  InChI=1S/C18H18N4O4/c1-3-22-10(2)20-13-8-11(4-6-14(13)22)18(26)21-19-9-12-5-7-15(23)17(25)16(12)24/h4-9,23-25H,3H2,1-2H3,(H,21,26)/b19-9+

Standard InChI Key:  ACGKZTTVUAVCNN-DJKKODMXSA-N

Alternative Forms

1. Parent:

   

   ALA3191022

   ---

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: 354.37

Molecular Weight (Monoisotopic): 354.1328

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 119.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.53

CX Basic pKa: 4.97

CX LogP: 2.04

CX LogD: 2.01

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.33

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays