US9040518, 72

ID: ALA3658917

PubChem CID: 71241850

Max Phase: Preclinical

Molecular Formula: C25H32N2O6S

Molecular Weight: 488.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H32N2O6S/c1-4-6-12-25(5-2)16-34(31,32)21-14-18(24(30)26-15-22(28)29)20(33-3)13-19(21)23(27-25)17-10-8-7-9-11-17/h7-11,13-14,23,27H,4-6,12,15-16H2,1-3H3,(H,26,30)(H,28,29)/t23-,25+/m0/s1

Standard InChI Key:  XINIUFPBMDNRFW-UKILVPOCSA-N

Molfile:  

     RDKit          2D

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    0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  8  1  0
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 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3658917

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

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: 488.61

Molecular Weight (Monoisotopic): 488.1981

AlogP: 3.31

#Rotatable Bonds: 9

Polar Surface Area: 121.80

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.37

CX Basic pKa: 4.52

CX LogP: 1.08

CX LogD: -0.35

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -0.28

References

1.  (2015)  Chemical compounds, 

Source

Source(1):

• BindingDB Database