SID49724137

ID: ALA1550958

Chembl Id: CHEMBL1550958

PubChem CID: 7184632

Max Phase: Preclinical

Molecular Formula: C19H19N5O3S

Molecular Weight: 397.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1

Standard InChI:  InChI=1S/C19H19N5O3S/c1-23-18(26)17-14(10-11-28-17)24-15(21-22-19(23)24)4-3-5-16(25)20-12-6-8-13(27-2)9-7-12/h6-11H,3-5H2,1-2H3,(H,20,25)

Standard InChI Key:  GURKTFXEGDYMIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1550958

   N-(4-methoxyphenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

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: 397.46

Molecular Weight (Monoisotopic): 397.1209

AlogP: 2.61

#Rotatable Bonds: 6

Polar Surface Area: 90.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: 2.02

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -2.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays