1-(3-(4-Amino-5-(7-methoxy-5-methylbenzo[b]thiophen-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)pyrrolidin-1-yl)-2-((dimethylamino)methyl)prop-2-en-1-one

ID: ALA4557987

PubChem CID: 155554550

Max Phase: Preclinical

Molecular Formula: C26H30N6O2S

Molecular Weight: 490.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CN(C)C)C(=O)N1CCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1

Standard InChI:  InChI=1S/C26H30N6O2S/c1-15-8-17-10-21(35-23(17)20(9-15)34-5)19-13-32(25-22(19)24(27)28-14-29-25)18-6-7-31(12-18)26(33)16(2)11-30(3)4/h8-10,13-14,18H,2,6-7,11-12H2,1,3-5H3,(H2,27,28,29)

Standard InChI Key:  FVECKDIACHPELI-UHFFFAOYSA-N

Molfile:  

 
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 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4557987

   ---

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: 490.63

Molecular Weight (Monoisotopic): 490.2151

AlogP: 4.10

#Rotatable Bonds: 6

Polar Surface Area: 89.51

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 3.15

CX LogD: 1.97

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.72

References

1. Wang Y, Li L, Fan J, Dai Y, Jiang A, Geng M, Ai J, Duan W..  (2018)  Discovery of Potent Irreversible Pan-Fibroblast Growth Factor Receptor (FGFR) Inhibitors.,  61  (20): [PMID:29522671] [10.1021/acs.jmedchem.7b01843]

Source

Source(1):

• Scientific Literature