SID92763887

ID: ALA1866245

Chembl Id: CHEMBL1866245

Cas Number: 4153-21-3

PubChem CID: 264714

Max Phase: Preclinical

Molecular Formula: C21H21NO6

Molecular Weight: 383.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC1OC2COC(c3ccccc3)OC2C(=O)C1NC(=O)c1ccccc1

Standard InChI:  InChI=1S/C21H21NO6/c1-25-21-16(22-19(24)13-8-4-2-5-9-13)17(23)18-15(27-21)12-26-20(28-18)14-10-6-3-7-11-14/h2-11,15-16,18,20-21H,12H2,1H3,(H,22,24)

Standard InChI Key:  PMLDEWFPXXBXCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1866245

   N-(6-methoxy-8-oxo-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl)benzamide

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: 383.40

Molecular Weight (Monoisotopic): 383.1369

AlogP: 1.84

#Rotatable Bonds: 4

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.87

Np Likeness Score: 0.45

References

1. PubChem BioAssay data set, 

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

3. Srinivasan B, Zhou H, Mitra S, Skolnick J..  (2016)  Novel small molecule binders of human N-glycanase 1, a key player in the endoplasmic reticulum associated degradation pathway.,  24  (19): [PMID:27567076] [10.1016/j.bmc.2016.08.019]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• CO-ADD antimicrobial screening data