ID: ALA5187756

Max Phase: Preclinical

Molecular Formula: C56H71Cl2N7O11S

Molecular Weight: 1121.19

Representations

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H71Cl2N7O11S/c1-37-52(77-36-61-37)40-10-7-38(8-11-40)32-60-54(69)47-31-43(66)34-65(47)55(70)53(56(2,3)4)63-50(67)15-17-71-18-19-72-20-21-73-22-23-74-24-25-75-26-27-76-48-14-12-41(46-35-64-16-5-6-49(64)62-46)30-42(48)33-59-51(68)29-39-9-13-44(57)45(58)28-39/h7-14,28,30,35-36,43,47,53,66H,5-6,15-27,29,31-34H2,1-4H3,(H,59,68)(H,60,69)(H,63,67)/t43-,47+,53-/m1/s1

Standard InChI Key:  BWKMAVVUNCRRQL-LGIBPJQYSA-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: 1121.19

Molecular Weight (Monoisotopic): 1119.4309

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