ID: ALA5182745

Max Phase: Preclinical

Molecular Formula: C58H75Cl2N7O12S

Molecular Weight: 1165.25

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C58H75Cl2N7O12S/c1-39-54(80-38-63-39)42-10-7-40(8-11-42)34-62-56(71)49-33-45(68)36-67(49)57(72)55(58(2,3)4)65-52(69)15-17-73-18-19-74-20-21-75-22-23-76-24-25-77-26-27-78-28-29-79-50-14-12-43(48-37-66-16-5-6-51(66)64-48)32-44(50)35-61-53(70)31-41-9-13-46(59)47(60)30-41/h7-14,30,32,37-38,45,49,55,68H,5-6,15-29,31,33-36H2,1-4H3,(H,61,70)(H,62,71)(H,65,69)/t45-,49+,55-/m1/s1

Standard InChI Key:  BKYWMROBTBIDEK-JVPKQGNTSA-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: 1165.25

Molecular Weight (Monoisotopic): 1163.4571

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