SID864246

ID: ALA1503307

Chembl Id: CHEMBL1503307

Cas Number: 850229-73-1

PubChem CID: 665493

Max Phase: Preclinical

Molecular Formula: C20H16N6O2S

Molecular Weight: 404.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1

Standard InChI:  InChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22)

Standard InChI Key:  FADKMVWORSHBKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1503307

   Glyceryl lactopalmitate

Molecule Features

Natural Product: Yes

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: 404.46

Molecular Weight (Monoisotopic): 404.1055

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 90.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: 0.84

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -1.73

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays