2-((4-(2-((4-iodophenyl)amino)-2-oxoacetamido)phenyl)amino)-2-oxo-1-phenylethanesulfonic acid

ID: ALA3609373

Chembl Id: CHEMBL3609373

PubChem CID: 122187565

Max Phase: Preclinical

Molecular Formula: C22H18IN3O6S

Molecular Weight: 579.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1

Standard InChI:  InChI=1S/C22H18IN3O6S/c23-15-6-8-16(9-7-15)25-21(28)22(29)26-18-12-10-17(11-13-18)24-20(27)19(33(30,31)32)14-4-2-1-3-5-14/h1-13,19H,(H,24,27)(H,25,28)(H,26,29)(H,30,31,32)

Standard InChI Key:  WYXKKFORWNIOFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3609373

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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: 579.37

Molecular Weight (Monoisotopic): 578.9961

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 141.67

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: -1.08

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -0.88

References

1. He R, Yu ZH, Zhang RY, Wu L, Gunawan AM, Lane BS, Shim JS, Zeng LF, He Y, Chen L, Wells CD, Liu JO, Zhang ZY..  (2015)  Exploring the Existing Drug Space for Novel pTyr Mimetic and SHP2 Inhibitors.,  6  (7): [PMID:26191366] [10.1021/acsmedchemlett.5b00118]

Source

Source(1):

• Scientific Literature