US9040518, 67

ID: ALA3658913

PubChem CID: 67463775

Max Phase: Preclinical

Molecular Formula: C26H37N3O4S

Molecular Weight: 487.67

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H37N3O4S/c1-5-7-13-26(6-2)18-34(32,33)23-14-20(16-27-17-24(30)31)22(29(3)4)15-21(23)25(28-26)19-11-9-8-10-12-19/h8-12,14-15,25,27-28H,5-7,13,16-18H2,1-4H3,(H,30,31)/t25-,26-/m1/s1

Standard InChI Key:  GTLWRUXMAFQIQC-CLJLJLNGSA-N

Molfile:  

     RDKit          2D

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    1.4977   -4.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0759   -1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  4  1  1
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  5  8  1  0
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 24 25  1  0
 25  5  1  0
 24 26  1  6
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 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 21 32  1  0
 32 33  1  0
 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3658913

   2-[[(3R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6,4-benzothiazepin-8-yl]methylamino]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: 487.67

Molecular Weight (Monoisotopic): 487.2505

AlogP: 3.73

#Rotatable Bonds: 10

Polar Surface Area: 98.74

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.10

CX Basic pKa: 8.57

CX LogP: 1.43

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.32

References

1.  (2015)  Chemical compounds, 

Source

Source(1):

• BindingDB Database