N-(3-(dimethylamino)propyl)-4-(5-fluoroindolin-1-yl)-5-methyl-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide

ID: ALA5196084

Chembl Id: CHEMBL5196084

PubChem CID: 168287174

Max Phase: Preclinical

Molecular Formula: C21H25FN6O

Molecular Weight: 396.47

Names and Identifiers

Canonical SMILES:  CN(C)CCCNC(=O)c1cc2ncnc(N3CCc4cc(F)ccc43)c2n1C

Standard InChI:  InChI=1S/C21H25FN6O/c1-26(2)9-4-8-23-21(29)18-12-16-19(27(18)3)20(25-13-24-16)28-10-7-14-11-15(22)5-6-17(14)28/h5-6,11-13H,4,7-10H2,1-3H3,(H,23,29)

Standard InChI Key:  KXZLWAAQYGMLJX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5196084

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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: 396.47

Molecular Weight (Monoisotopic): 396.2074

AlogP: 2.48

#Rotatable Bonds: 6

Polar Surface Area: 66.29

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 2.27

CX LogD: 0.38

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.62

References

1. 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