(E)-1-(1-(5-(3-(2,4-dichlorophenyl)acryloyl)-2-ethoxy-4-hydroxybenzyl)-1,2,5,6-tetrahydropyridin-3-yl)-1H-benzo[d]imidazol-2(3H)-one

ID: ALA4435688

PubChem CID: 137796282

Max Phase: Preclinical

Molecular Formula: C30H27Cl2N3O4

Molecular Weight: 564.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1cc(O)c(C(=O)/C=C/c2ccc(Cl)cc2Cl)cc1CN1CCC=C(n2c(=O)[nH]c3ccccc32)C1

Standard InChI:  InChI=1S/C30H27Cl2N3O4/c1-2-39-29-16-28(37)23(27(36)12-10-19-9-11-21(31)15-24(19)32)14-20(29)17-34-13-5-6-22(18-34)35-26-8-4-3-7-25(26)33-30(35)38/h3-4,6-12,14-16,37H,2,5,13,17-18H2,1H3,(H,33,38)/b12-10+

Standard InChI Key:  KXGGLZVQMDYPEO-ZRDIBKRKSA-N

Molfile:  

 
     RDKit          2D

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    9.6233  -11.4904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4435688

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 564.47

Molecular Weight (Monoisotopic): 563.1379

AlogP: 6.38

#Rotatable Bonds: 8

Polar Surface Area: 87.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.08

CX Basic pKa: 5.63

CX LogP: 6.54

CX LogD: 6.23

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -0.65

References

1. Wu X, Xu G, Li X, Xu W, Li Q, Liu W, Kirby KA, Loh ML, Li J, Sarafianos SG, Qu CK..  (2019)  Small Molecule Inhibitor that Stabilizes the Autoinhibited Conformation of the Oncogenic Tyrosine Phosphatase SHP2.,  62  (3): [PMID:30457860] [10.1021/acs.jmedchem.8b00513]

Source

Source(1):

• Scientific Literature