ID: ALA5190461

Max Phase: Preclinical

Molecular Formula: C51H58ClN9O12

Molecular Weight: 1024.53

Representations

Canonical SMILES:  O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCOCCNC(=O)N[C@H]4CC[C@@H](Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)cc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C51H58ClN9O12/c52-41-29-36(73-35-4-2-1-3-5-35)11-13-38(41)45(63)40-30-55-46-44(40)47(57-31-56-46)58-32-6-8-33(9-7-32)59-51(67)54-17-19-69-21-23-71-25-27-72-26-24-70-22-20-68-18-16-53-34-10-12-37-39(28-34)50(66)61(49(37)65)42-14-15-43(62)60-48(42)64/h1-5,10-13,28-33,42,53H,6-9,14-27H2,(H2,54,59,67)(H,60,62,64)(H2,55,56,57,58)/t32-,33+,42?

Standard InChI Key:  NSCKDTADOANIAZ-GJYNQWBJSA-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: 1024.53

Molecular Weight (Monoisotopic): 1023.3893

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. 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