SID17413290

ID: ALA1414703

Chembl Id: CHEMBL1414703

PubChem CID: 2830454

Max Phase: Preclinical

Molecular Formula: C27H29NO8S

Molecular Weight: 527.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1

Standard InChI:  InChI=1S/C27H29NO8S/c1-27(2,3)36-26(31)28-20(9-12-37-4)25(30)35-17-6-7-18-22(14-17)34-15-19(24(18)29)16-5-8-21-23(13-16)33-11-10-32-21/h5-8,13-15,20H,9-12H2,1-4H3,(H,28,31)

Standard InChI Key:  GSNXHOGGVFKKQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1414703

   3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl N-(tert-butoxycarbonyl)methioninate

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: 527.60

Molecular Weight (Monoisotopic): 527.1614

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 113.30

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.81

CX Basic pKa: ┄

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.40

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays