SID7977412

ID: ALA1427879

Chembl Id: CHEMBL1427879

PubChem CID: 135408405

Max Phase: Preclinical

Molecular Formula: C16H17N3O4S

Molecular Weight: 347.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1

Standard InChI:  InChI=1S/C16H17N3O4S/c1-3-23-15(22)11-4-6-12(7-5-11)18-14(21)9-24-16-17-10(2)8-13(20)19-16/h4-8H,3,9H2,1-2H3,(H,18,21)(H,17,19,20)

Standard InChI Key:  MPTMBWCEQLUCHP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1427879

   ---

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: 347.40

Molecular Weight (Monoisotopic): 347.0940

AlogP: 2.40

#Rotatable Bonds: 6

Polar Surface Area: 101.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.17

CX Basic pKa: 1.74

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -1.98

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays