SID515536

ID: ALA4524079

Chembl Id: CHEMBL4524079

PubChem CID: 6338381

Max Phase: Preclinical

Molecular Formula: C17H28BN3O4S

Molecular Weight: 381.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  BC(=O)NC(CC(C)C)C(=O)NC1c2ccsc2C(=O)C1O.CN(C)C

Standard InChI:  InChI=1S/C14H19BN2O4S.C3H9N/c1-6(2)5-8(16-14(15)21)13(20)17-9-7-3-4-22-12(7)11(19)10(9)18;1-4(2)3/h3-4,6,8-10,18H,5,15H2,1-2H3,(H,16,21)(H,17,20);1-3H3

Standard InChI Key:  CTUMETCACWRBAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524079

   2-(boranylcarbonylamino)-N-(5-hydroxy-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl)-4-methyl-pentanamide; N,N-dimethylmethanamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 381.31

Molecular Weight (Monoisotopic): 381.1894

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays