4-(1-(4-Methoxyphenyl)-3-(2-oxo-2H-chromen-7-yl)-1H-pyrrolo-[2,3-b]pyridin-5-yl)benzoic Acid

ID: ALA4750435

Chembl Id: CHEMBL4750435

PubChem CID: 162651708

Max Phase: Preclinical

Molecular Formula: C30H20N2O5

Molecular Weight: 488.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cc(-c3ccc4ccc(=O)oc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1

Standard InChI:  InChI=1S/C30H20N2O5/c1-36-24-11-9-23(10-12-24)32-17-26(21-7-4-19-8-13-28(33)37-27(19)15-21)25-14-22(16-31-29(25)32)18-2-5-20(6-3-18)30(34)35/h2-17H,1H3,(H,34,35)

Standard InChI Key:  CQHDXEWKDCKMHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4750435

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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: 488.50

Molecular Weight (Monoisotopic): 488.1372

AlogP: 6.17

#Rotatable Bonds: 5

Polar Surface Area: 94.56

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.07

CX Basic pKa: 2.67

CX LogP: 5.51

CX LogD: 2.58

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -0.37

References

1. Mostinski Y,Heynen GJJE,López-Alberca MP,Paul J,Miksche S,Radetzki S,Schaller D,Shanina E,Seyffarth C,Kolomeets Y,Ziebart N,de Schryver J,Oestreich S,Neuenschwander M,Roske Y,Heinemann U,Rademacher C,Volkamer A,von Kries JP,Birchmeier W,Nazaré M.  (2020)  From Pyrazolones to Azaindoles: Evolution of Active-Site SHP2 Inhibitors Based on Scaffold Hopping and Bioisosteric Replacement.,  63  (23.0): [PMID:33210922] [10.1021/acs.jmedchem.0c01265]

Source

Source(1):

• Scientific Literature