ID: ALA5205723

Max Phase: Preclinical

Molecular Formula: C72H84Cl2F5N9O13

Molecular Weight: 1449.41

Representations

Canonical SMILES:  COc1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc(N4CCN(C)CC4)c(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c3)cc2)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F

Standard InChI:  InChI=1S/C72H84Cl2F5N9O13/c1-70(2,3)43-61-71(45-80,53-16-15-50(73)41-56(53)75)63(51-7-6-8-55(74)64(51)76)65(86-61)69(93)84-57-17-13-49(40-60(57)94-5)67(91)82-20-26-96-28-30-98-32-34-100-36-38-101-37-35-99-33-31-97-29-27-95-25-19-81-66(90)47-11-9-46(10-12-47)48-14-18-59(88-23-21-87(4)22-24-88)58(39-48)85-68(92)52-44-83-62(89)42-54(52)72(77,78)79/h6-18,39-42,44,61,63,65,86H,19-38,43H2,1-5H3,(H,81,90)(H,82,91)(H,83,89)(H,84,93)(H,85,92)/t61-,63-,65+,71-/m0/s1

Standard InChI Key:  RGUFFFFIJCCRTF-FDVGVURUSA-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: 1449.41

Molecular Weight (Monoisotopic): 1447.5486

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