SID17512658

ID: ALA1415476

Chembl Id: CHEMBL1415476

PubChem CID: 5549699

Max Phase: Preclinical

Molecular Formula: C16H19N5O2

Molecular Weight: 313.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O

Standard InChI:  InChI=1S/C16H19N5O2/c1-2-3-4-5-8-21-15(22)13-14(20-16(21)23)19-12-9-10(17)6-7-11(12)18-13/h6-7,9H,2-5,8,17H2,1H3,(H,19,20,23)

Standard InChI Key:  NVCLSXSHBDFPLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1415476

   8-Amino-3-hexyl-1H-benzo[g]pteridine-2,4-dione

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: 313.36

Molecular Weight (Monoisotopic): 313.1539

AlogP: 1.80

#Rotatable Bonds: 5

Polar Surface Area: 106.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.87

CX Basic pKa: 2.47

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.42

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays