(2-chloro-4-phenoxyphenyl)(4-(((6S)-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone

ID: ALA5280844

Chembl Id: CHEMBL5280844

Max Phase: Preclinical

Molecular Formula: C25H23ClN4O4

Molecular Weight: 478.94

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CC[C@@H](CO)OC3)c12

Standard InChI:  InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15?,18-/m0/s1

Standard InChI Key:  JSFCZQSJQXFJDS-PKHIMPSTSA-N

Alternative Forms

1. Parent:

   

   ALA5280844

   ---

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: 478.94

Molecular Weight (Monoisotopic): 478.1408

AlogP: 4.59

#Rotatable Bonds: 7

Polar Surface Area: 109.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.70

CX Basic pKa: 5.82

CX LogP: 3.94

CX LogD: 3.92

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.52

References

1. Liu XJ, Xu-Liu, Pang XJ, -Ying Yuan X, Yu GX, Li YR, Guan YF, Zhang YB, Song J, Zhang QR, Zhang SY..  (2021)  Progress in the development of small molecular inhibitors of the Bruton's tyrosine kinase (BTK) as a promising cancer therapy.,  47  [PMID:34479103] [10.1016/j.bmc.2021.116358]

Source

Source(1):

• Scientific Literature