ID: ALA4646373

Max Phase: Preclinical

Molecular Formula: C59H68N10O7S

Molecular Weight: 1061.32

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(OCCCCOCCCCN2CCC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)c1

Standard InChI:  InChI=1S/C59H68N10O7S/c1-38(2)53(68-34-43-13-7-8-16-48(43)58(68)72)59(73)67-35-45(70)32-49(67)57(71)61-33-42-18-17-41(54-39(3)64-37-77-54)31-50(42)75-30-12-11-29-74-28-10-9-25-66-26-23-44(24-27-66)69-56-51(55(60)62-36-63-56)52(65-69)40-19-21-47(22-20-40)76-46-14-5-4-6-15-46/h4-8,13-22,31,36-38,44-45,49,53,70H,9-12,23-30,32-35H2,1-3H3,(H,61,71)(H2,60,62,63)/t45-,49+,53+/m1/s1

Standard InChI Key:  VFRJYHIRKCDWOQ-ABZCTAHRSA-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: 1061.32

Molecular Weight (Monoisotopic): 1060.4993

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