SID14737655

ID: ALA1487035

Chembl Id: CHEMBL1487035

PubChem CID: 4184351

Max Phase: Preclinical

Molecular Formula: C21H21N3O5S2

Molecular Weight: 459.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2ccsc2c(=O)n1Cc1ccc(C(=O)O)cc1)NCC1CCCO1

Standard InChI:  InChI=1S/C21H21N3O5S2/c25-17(22-10-15-2-1-8-29-15)12-31-21-23-16-7-9-30-18(16)19(26)24(21)11-13-3-5-14(6-4-13)20(27)28/h3-7,9,15H,1-2,8,10-12H2,(H,22,25)(H,27,28)

Standard InChI Key:  GLAAVHKHXCMMFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1487035

   4-[[4-Oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylthieno[3,2-d]pyrimidin-3-yl]methyl]benzoic acid

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: 459.55

Molecular Weight (Monoisotopic): 459.0923

AlogP: 2.59

#Rotatable Bonds: 8

Polar Surface Area: 110.52

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.07

CX Basic pKa: 1.40

CX LogP: 2.67

CX LogD: -0.45

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -2.09

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays