(S)-1-(3-(4-amino-3-((3,5-dimethoxyphenyl)ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl)-4-(dimethylamino)but-2-en-1-one

ID: ALA5278505

Max Phase: Preclinical

Molecular Formula: C25H29N7O3

Molecular Weight: 475.55

Names and Identifiers

Canonical SMILES:  COc1cc(C#Cc2nn([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c23)cc(OC)c1

Standard InChI:  InChI=1S/C25H29N7O3/c1-30(2)10-5-6-22(33)31-11-9-18(15-31)32-25-23(24(26)27-16-28-25)21(29-32)8-7-17-12-19(34-3)14-20(13-17)35-4/h5-6,12-14,16,18H,9-11,15H2,1-4H3,(H2,26,27,28)/b6-5+/t18-/m0/s1

Standard InChI Key:  KWRNFDMMNZXXJC-QWNKOJSDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278505

   ---

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: 475.55

Molecular Weight (Monoisotopic): 475.2332

AlogP: 1.72

#Rotatable Bonds: 6

Polar Surface Area: 111.63

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.81

CX LogP: 1.59

CX LogD: 0.17

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -0.83

References

1. Ito S, Otsuki S, Ohsawa H, Hirano A, Kazuno H, Yamashita S, Egami K, Shibata Y, Yamamiya I, Yamashita F, Kodama Y, Funabashi K, Kazuno H, Komori T, Suzuki S, Sootome H, Hirai H, Sagara T..  (2023)  Discovery of Futibatinib: The First Covalent FGFR Kinase Inhibitor in Clinical Use.,  14  (4): [PMID:37077386] [10.1021/acsmedchemlett.3c00006]

Source

Source(1):

• Scientific Literature