US9040518, 69

ID: ALA3658915

PubChem CID: 89398103

Max Phase: Preclinical

Molecular Formula: C28H36N2O8S

Molecular Weight: 560.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@]1(CC)CS(=O)(=O)c2cc(C(=O)NC(COC=O)COC=O)c(OC)cc2[C@@H](c2ccccc2)N1

Standard InChI:  InChI=1S/C28H36N2O8S/c1-4-6-12-28(5-2)17-39(34,35)25-14-22(27(33)29-21(15-37-18-31)16-38-19-32)24(36-3)13-23(25)26(30-28)20-10-8-7-9-11-20/h7-11,13-14,18-19,21,26,30H,4-6,12,15-17H2,1-3H3,(H,29,33)/t26-,28-/m1/s1

Standard InChI Key:  HVQTVAWGMJXGIM-IXCJQBJRSA-N

Molfile:  

     RDKit          2D

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 32 34  1  6
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M  END

Alternative Forms

1. Parent:

   

   ALA3658915

   [2-[[(3R,5R)-3-butyl-3-ethyl-7-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepine-8-carbonyl]amino]-3-formyloxypropyl] formate

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: 560.67

Molecular Weight (Monoisotopic): 560.2192

AlogP: 2.94

#Rotatable Bonds: 14

Polar Surface Area: 137.10

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa: 4.52

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -0.05

References

1.  (2015)  Chemical compounds, 

Source

Source(1):

• BindingDB Database