ID: ALA5200861

Max Phase: Preclinical

Molecular Formula: C52H63Cl2N7O9S

Molecular Weight: 1033.09

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C52H63Cl2N7O9S/c1-33-48(71-32-57-33)36-10-7-34(8-11-36)28-56-50(65)43-27-39(62)30-61(43)51(66)49(52(2,3)4)59-46(63)15-17-67-18-19-68-20-21-69-22-23-70-44-14-12-37(42-31-60-16-5-6-45(60)58-42)26-38(44)29-55-47(64)25-35-9-13-40(53)41(54)24-35/h7-14,24,26,31-32,39,43,49,62H,5-6,15-23,25,27-30H2,1-4H3,(H,55,64)(H,56,65)(H,59,63)/t39-,43+,49-/m1/s1

Standard InChI Key:  LDNZZSMPSRDFMJ-SHTJZPIOSA-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: 1033.09

Molecular Weight (Monoisotopic): 1031.3785

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