2-Fluoro-6-methoxy-4-(4-methyl-5-(4-(4-methylpiperazin-1-yl)phenyl)pyridin-3-yl)benzamide

ID: ALA4575655

Chembl Id: CHEMBL4575655

PubChem CID: 155564042

Max Phase: Preclinical

Molecular Formula: C25H27FN4O2

Molecular Weight: 434.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O

Standard InChI:  InChI=1S/C25H27FN4O2/c1-16-20(17-4-6-19(7-5-17)30-10-8-29(2)9-11-30)14-28-15-21(16)18-12-22(26)24(25(27)31)23(13-18)32-3/h4-7,12-15H,8-11H2,1-3H3,(H2,27,31)

Standard InChI Key:  ZOUWFECDLDOKNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4575655

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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: 434.52

Molecular Weight (Monoisotopic): 434.2118

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 71.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.97

CX Basic pKa: 7.87

CX LogP: 3.35

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -0.83

References

1. Ensan D, Smil D, Zepeda-Velázquez CA, Panagopoulos D, Wong JF, Williams EP, Adamson R, Bullock AN, Kiyota T, Aman A, Roberts OG, Edwards AM, O'Meara JA, Isaac MB, Al-Awar R..  (2020)  Targeting ALK2: An Open Science Approach to Developing Therapeutics for the Treatment of Diffuse Intrinsic Pontine Glioma.,  63  (9): [PMID:32369358] [10.1021/acs.jmedchem.0c00395]

Source

Source(1):

• Scientific Literature