N-(3-Chlorophenyl)-8-((1-(4-methyl-2-nitrophenyl)-1H-1,2,3-triazol-4-yl)methoxy)quinazolin-2-amine

ID: ALA4783398

Chembl Id: CHEMBL4783398

PubChem CID: 162666194

Max Phase: Preclinical

Molecular Formula: C24H18ClN7O3

Molecular Weight: 487.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C24H18ClN7O3/c1-15-8-9-20(21(10-15)32(33)34)31-13-19(29-30-31)14-35-22-7-2-4-16-12-26-24(28-23(16)22)27-18-6-3-5-17(25)11-18/h2-13H,14H2,1H3,(H,26,27,28)

Standard InChI Key:  JEPGNFQKCRZPHJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4783398

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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: 487.91

Molecular Weight (Monoisotopic): 487.1160

AlogP: 5.40

#Rotatable Bonds: 7

Polar Surface Area: 120.89

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.58

CX Basic pKa: 1.37

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -2.04

References

1. Brahmaiah D,Kanaka Durga Bhavani A,Aparna P,Sampath Kumar N,Solhi H,Le Guevel R,Baratte B,Ruchaud S,Bach S,Singh Jadav S,Raji Reddy C,Roisnel T,Mosset P,Levoin N,Grée R.  (2021)  Discovery of DB18, a potent inhibitor of CLK kinases with a high selectivity against DYRK1A kinase.,  31  [PMID:33422908] [10.1016/j.bmc.2020.115962]

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