ID: ALA5207354

Max Phase: Preclinical

Molecular Formula: C29H37ClN6O5

Molecular Weight: 585.11

Representations

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N1CCC2(CCN(C)CC2)CC1

Standard InChI:  InChI=1S/C29H37ClN6O5/c1-3-24(38)33-20-14-18(4-5-21(20)36-12-8-29(9-13-36)6-10-35(2)11-7-29)32-28-31-15-19(30)27(34-28)41-23-17-40-25-22(37)16-39-26(23)25/h3-5,14-15,22-23,25-26,37H,1,6-13,16-17H2,2H3,(H,33,38)(H,31,32,34)/t22-,23-,25-,26-/m1/s1

Standard InChI Key:  AUDROAFVYMEAJS-OQUNMALSSA-N

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

Properties

Molecular Weight: 585.11

Molecular Weight (Monoisotopic): 584.2514

AlogP: 3.22

#Rotatable Bonds: 7

Polar Surface Area: 121.31

Molecular Species: BASE

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.22

CX Basic pKa: 10.14

CX LogP: 3.10

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: -0.61

References

1. Li S, Si H, Song X, Lei C, He X, Wang J, Liu Y, Zhou Y, Song JG, Peng L, Tang X, Chan S, Ren X, Tu Z, Li Z, Wang Z, Zhang Z, Ding K..  (2022)  Discovery of Hexahydrofuro[3,2-b]furans as New Kinase-Selective and Orally Bioavailable JAK3 Inhibitors for the Treatment of Leukemia Harboring a JAK3 Activating Mutant.,  65  (15.0): [PMID:35860875] [10.1021/acs.jmedchem.2c00922]

Source

Source(1):

• Scientific Literature