ID: ALA5184488

Max Phase: Preclinical

Molecular Formula: C58H72F3N9O11S

Molecular Weight: 1160.33

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)C(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)C4)cc3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C58H72F3N9O11S/c1-37-51(82-36-65-37)41-8-6-38(7-9-41)32-64-55(76)47-30-44(71)34-70(47)56(77)52(57(2,3)4)67-49(72)18-22-78-24-26-80-28-29-81-27-25-79-23-19-62-53(74)42-12-10-39(11-13-42)40-14-16-43(17-15-40)69-21-20-68(5)48(35-69)66-54(75)45-33-63-50(73)31-46(45)58(59,60)61/h6-17,31,33,36,44,47-48,52,71H,18-30,32,34-35H2,1-5H3,(H,62,74)(H,63,73)(H,64,76)(H,66,75)(H,67,72)/t44-,47+,48?,52-/m1/s1

Standard InChI Key:  ACMVOJXLOLDHDX-XTVHMVLRSA-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: 1160.33

Molecular Weight (Monoisotopic): 1159.5024

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. Dölle A, Adhikari B, Krämer A, Weckesser J, Berner N, Berger LM, Diebold M, Szewczyk MM, Barsyte-Lovejoy D, Arrowsmith CH, Gebel J, Löhr F, Dötsch V, Eilers M, Heinzlmeir S, Kuster B, Sotriffer C, Wolf E, Knapp S..  (2021)  Design, Synthesis, and Evaluation of WD-Repeat-Containing Protein 5 (WDR5) Degraders.,  64  (15.0): [PMID:33980013] [10.1021/acs.jmedchem.1c00146]

Source

Source(1):

• Scientific Literature