(S)-1-(3-(8-Amino-1-(5-bromo-7-methoxybenzo[b]thiophen-2-yl)imidazo[1,5-a]pyrazin-3-yl)pyrrolidin-1-yl)prop-2-en-1-one

ID: ALA5271030

Chembl Id: CHEMBL5271030

Max Phase: Preclinical

Molecular Formula: C22H20BrN5O2S

Molecular Weight: 498.41

Names and Identifiers

Canonical SMILES:  C=CC(=O)N1CC[C@H](c2nc(-c3cc4cc(Br)cc(OC)c4s3)c3c(N)nccn23)C1

Standard InChI:  InChI=1S/C22H20BrN5O2S/c1-3-17(29)27-6-4-12(11-27)22-26-18(19-21(24)25-5-7-28(19)22)16-9-13-8-14(23)10-15(30-2)20(13)31-16/h3,5,7-10,12H,1,4,6,11H2,2H3,(H2,24,25)/t12-/m0/s1

Standard InChI Key:  ZYBQELLBNQSEEB-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA5271030

   ---

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: 498.41

Molecular Weight (Monoisotopic): 497.0521

AlogP: 4.47

#Rotatable Bonds: 4

Polar Surface Area: 85.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.69

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -0.75

References

1. Chen X, Huang Y, Xu W, Cai Y, Yang Y..  (2022)  4-Aminopyrazolopyrimidine scaffold and its deformation in the design of tyrosine and serine/threonine kinase inhibitors in medicinal chemistry.,  13  (9.0): [PMID:36324498] [10.1039/d2md00139j]

Source

Source(1):

• Scientific Literature