US9150544, 13

ID: ALA3984182

PubChem CID: 71626747

Max Phase: Preclinical

Molecular Formula: C24H30N6O6S2

Molecular Weight: 562.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H](Cc1cc2ccnc(N)c2cc1OC)N1CC[C@H](NS(=O)(=O)c2cnc(N(C)C)s2)C1=O

Standard InChI:  InChI=1S/C24H30N6O6S2/c1-5-36-23(32)18(11-15-10-14-6-8-26-21(25)16(14)12-19(15)35-4)30-9-7-17(22(30)31)28-38(33,34)20-13-27-24(37-20)29(2)3/h6,8,10,12-13,17-18,28H,5,7,9,11H2,1-4H3,(H2,25,26)/t17-,18+/m0/s1

Standard InChI Key:  SKBXNVFZPUDRNW-ZWKOTPCHSA-N

Molfile:  

     RDKit          2D

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    7.4329   -4.6426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5464   -6.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 18 19  1  0
 19 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  2  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 24 37  1  0
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 37 38  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984182

   ethyl (2R)-3-(1-amino-7-methoxyisoquinolin-6-yl)-2-[(3S)-3-[[2-(dimethylamino)-1,3-thiazol-5-yl]sulfonylamino]-2-oxopyrrolidin-1-yl]propanoate

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: 562.67

Molecular Weight (Monoisotopic): 562.1668

AlogP: 1.40

#Rotatable Bonds: 10

Polar Surface Area: 157.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.73

CX Basic pKa: 7.14

CX LogP: 1.10

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -0.74

References

1.  (2015)  Sulphonylaminopyrrolidinone derivatives, their preparation and their therapeutic application, 

Source

Source(1):

• BindingDB Database