US9340574, 5

ID: ALA3949280

PubChem CID: 77994775

Max Phase: Preclinical

Molecular Formula: C30H31BrF2IN4O7P

Molecular Weight: 835.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)NC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)NC(CCCNC(=O)c2cccc(I)c2)C(N)=O)cc1Br

Standard InChI:  InChI=1S/C30H31BrF2IN4O7P/c1-17-7-10-20(16-23(17)31)28(41)38-25(14-18-8-11-21(12-9-18)30(32,33)46(43,44)45)29(42)37-24(26(35)39)6-3-13-36-27(40)19-4-2-5-22(34)15-19/h2,4-5,7-12,15-16,24-25H,3,6,13-14H2,1H3,(H2,35,39)(H,36,40)(H,37,42)(H,38,41)(H2,43,44,45)

Standard InChI Key:  DHPPMQLWVZLSOE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  0
 35 36  2  0
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 37 38  2  0
 38 39  1  0
 39 40  2  0
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 30 44  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3949280

   [[4-[3-[[1-Amino-5-[(3-iodobenzoyl)amino]-1-oxopentan-2-yl]amino]-2-[(3-bromo-4-methylbenzoyl)amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic 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: 835.38

Molecular Weight (Monoisotopic): 834.0127

AlogP: 4.11

#Rotatable Bonds: 14

Polar Surface Area: 187.92

Molecular Species: ACID

HBA: 5

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.49

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.08

Np Likeness Score: -0.73

References

1.  (2016)  Inhibitors of protein tyrosine phosphatases, 

Source

Source(1):

• BindingDB Database