Lestsurtinib

ID: ALA2367481

Chembl Id: CHEMBL2367481

Max Phase: Preclinical

Molecular Formula: C26H21N3O4

Molecular Weight: 439.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12O[C@@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O

Standard InChI:  InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25-,26-/m0/s1

Standard InChI Key:  UIARLYUEJFELEN-ATANMQQVSA-N

Alternative Forms

1. Parent:

   

   ALA2367481

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 439.47

Molecular Weight (Monoisotopic): 439.1532

AlogP: 3.47

#Rotatable Bonds: 1

Polar Surface Area: 88.65

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.26

CX Basic pKa: ┄

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: 1.14

References

1. Xu P, Shen P, Yu B, Xu X, Ge R, Cheng X, Chen Q, Bian J, Li Z, Wang J..  (2020)  Janus kinases (JAKs): The efficient therapeutic targets for autoimmune diseases and myeloproliferative disorders.,  192  [PMID:32120325] [10.1016/j.ejmech.2020.112155]

Source

Source(1):

• Scientific Literature