SID515538

ID: ALA4524080

Chembl Id: CHEMBL4524080

PubChem CID: 6331387

Max Phase: Preclinical

Molecular Formula: C19H31BN4O5S

Molecular Weight: 438.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H22BN3O5S.C3H9N/c1-7(2)5-9(19-16(17)25)15(24)18-6-10(21)20-11-8-3-4-26-14(8)13(23)12(11)22;1-4(2)3/h3-4,7,9,11-12,22H,5-6,17H2,1-2H3,(H,18,24)(H,19,25)(H,20,21);1-3H3

Standard InChI Key:  GCTSBHALOISCRQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4524080

   2-(boranylcarbonylamino)-N-[2-[(5-hydroxy-6-oxo-4,5-dihydrocyclopenta[b]thiophen-4-yl)amino]-2-oxo-ethyl]-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: 438.36

Molecular Weight (Monoisotopic): 438.2108

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, 

Source

Source(1):

• PubChem BioAssays