ID: ALA4799841

Max Phase: Preclinical

Molecular Formula: C47H51N11O8

Molecular Weight: 897.99

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCN(C(=O)c2cn(CCOCCOCCOCCCc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nn2)C1

Standard InChI:  InChI=1S/C47H51N11O8/c48-43-41-42(32-11-13-36(14-12-32)66-35-8-2-1-3-9-35)53-58(44(41)50-30-49-43)34-7-4-18-55(28-34)47(62)38-29-56(54-52-38)19-21-64-23-25-65-24-22-63-20-5-6-31-10-15-37-33(26-31)27-57(46(37)61)39-16-17-40(59)51-45(39)60/h1-3,8-15,26,29-30,34,39H,4-7,16-25,27-28H2,(H2,48,49,50)(H,51,59,60)/t34-,39?/m1/s1

Standard InChI Key:  NACRCNBYGPPNFH-PQVOGGOYSA-N

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

Properties

Molecular Weight: 897.99

Molecular Weight (Monoisotopic): 897.3922

AlogP: 4.38

#Rotatable Bonds: 19

Polar Surface Area: 224.04

Molecular Species: NEUTRAL

HBA: 16

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.61

CX Basic pKa: 4.06

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 6

Heavy Atoms: 66

QED Weighted: 0.09

Np Likeness Score: -0.89

References

1. Lu X,Smaill JB,Ding K.  (2020)  Medicinal Chemistry Strategies for the Development of Kinase Inhibitors Targeting Point Mutations.,  63  (19.0): [PMID:32432477] [10.1021/acs.jmedchem.0c00507]

2. Ran F, Liu Y, Wang C, Xu Z, Zhang Y, Liu Y, Zhao G, Ling Y..  (2022)  Review of the development of BTK inhibitors in overcoming the clinical limitations of ibrutinib.,  229  [PMID:34839996] [10.1016/j.ejmech.2021.114009]

Source

Source(1):

• Scientific Literature