4-(2-(5-((diethylamino)methyl)-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-isopropylbenzoic acid

ID: ALA4798421

Chembl Id: CHEMBL4798421

PubChem CID: 139035060

Max Phase: Preclinical

Molecular Formula: C29H33N3O3

Molecular Weight: 471.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1

Standard InChI:  InChI=1S/C29H33N3O3/c1-6-32(7-2)17-19-8-11-27(35-5)25(14-19)26-16-24-21(12-13-30-28(24)31-26)20-9-10-22(29(33)34)23(15-20)18(3)4/h8-16,18H,6-7,17H2,1-5H3,(H,30,31)(H,33,34)

Standard InChI Key:  XKLPRHHLSQBUIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798421

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2. Alternative Forms:

   

   ALA4798421

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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: 471.60

Molecular Weight (Monoisotopic): 471.2522

AlogP: 6.57

#Rotatable Bonds: 9

Polar Surface Area: 78.45

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.01

CX Basic pKa: 9.50

CX LogP: 3.10

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.38

References

1. Mahindra A,Janha O,Mapesa K,Sanchez-Azqueta A,Alam MM,Amambua-Ngwa A,Nwakanma DC,Tobin AB,Jamieson AG.  (2020)  Development of Potent PfCLK3 Inhibitors Based on TCMDC-135051 as a New Class of Antimalarials.,  63  (17): [PMID:32787140] [10.1021/acs.jmedchem.0c00451]

2. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L..  (2023)  Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases.,  66  (6): [PMID:36876904] [10.1021/acs.jmedchem.2c02068]

Source

Source(1):

• Scientific Literature