4-(4-fluoro-2-isopropoxyphenylamino)-5-methyl-N-(piperidin-4-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide

ID: ALA5203734

Chembl Id: CHEMBL5203734

PubChem CID: 137352544

Max Phase: Preclinical

Molecular Formula: C23H29FN6O2

Molecular Weight: 440.52

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(F)ccc1Nc1ncnc2cc(C(=O)NCC3CCNCC3)n(C)c12

Standard InChI:  InChI=1S/C23H29FN6O2/c1-14(2)32-20-10-16(24)4-5-17(20)29-22-21-18(27-13-28-22)11-19(30(21)3)23(31)26-12-15-6-8-25-9-7-15/h4-5,10-11,13-15,25H,6-9,12H2,1-3H3,(H,26,31)(H,27,28,29)

Standard InChI Key:  UUQZSFPVUKCRKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5203734

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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: 440.52

Molecular Weight (Monoisotopic): 440.2336

AlogP: 3.37

#Rotatable Bonds: 7

Polar Surface Area: 93.10

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 2.65

CX LogD: 0.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.33

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