N-[3-(dimethylamino)propyl]-4-(4-fluoro-2-isopropoxy-anilino)-5-methyl-pyrrolo[3,2-d]pyrimidine-6-carboxamide

ID: ALA5186068

Chembl Id: CHEMBL5186068

PubChem CID: 137351430

Max Phase: Preclinical

Molecular Formula: C22H29FN6O2

Molecular Weight: 428.51

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCCCN(C)C)n(C)c12

Standard InChI:  InChI=1S/C22H29FN6O2/c1-14(2)31-19-11-15(23)7-8-16(19)27-21-20-17(25-13-26-21)12-18(29(20)5)22(30)24-9-6-10-28(3)4/h7-8,11-14H,6,9-10H2,1-5H3,(H,24,30)(H,25,26,27)

Standard InChI Key:  CLIORPUQKOJRDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186068

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.51

Molecular Weight (Monoisotopic): 428.2336

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 84.31

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 2.62

CX LogD: 0.73

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -1.62

References

1. Jin X, Yu R, Wang X, Proud CG, Jiang T..  (2021)  Progress in developing MNK inhibitors.,  219  [PMID:33892273] [10.1016/j.ejmech.2021.113420]

2. Xu W, Kannan S, Verma CS, Nacro K..  (2022)  Update on the Development of MNK Inhibitors as Therapeutic Agents.,  65  (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368]

Source

Source(1):

• Scientific Literature