ID: ALA4647049

Max Phase: Preclinical

Molecular Formula: C57H62N10O8S

Molecular Weight: 1047.25

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)c(OCCCOCCC(=O)N2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)c1

Standard InChI:  InChI=1S/C57H62N10O8S/c1-35(2)51(66-31-40-10-7-8-13-45(40)56(66)71)57(72)65-32-42(68)29-46(65)55(70)59-30-39-15-14-38(52-36(3)62-34-76-52)28-47(39)74-26-9-25-73-27-22-48(69)64-23-20-41(21-24-64)67-54-49(53(58)60-33-61-54)50(63-67)37-16-18-44(19-17-37)75-43-11-5-4-6-12-43/h4-8,10-19,28,33-35,41-42,46,51,68H,9,20-27,29-32H2,1-3H3,(H,59,70)(H2,58,60,61)/t42-,46+,51+/m1/s1

Standard InChI Key:  YAKBRBQHMAONAH-QSDOZQHJSA-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: 1047.25

Molecular Weight (Monoisotopic): 1046.4473

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. Jaime-Figueroa S, Buhimschi AD, Toure M, Hines J, Crews CM..  (2020)  Design, synthesis and biological evaluation of Proteolysis Targeting Chimeras (PROTACs) as a BTK degraders with improved pharmacokinetic properties.,  30  (3): [PMID:31879210] [10.1016/j.bmcl.2019.126877]

Source

Source(1):

• Scientific Literature