ID: ALA5198387

Max Phase: Preclinical

Molecular Formula: C60H60Cl2F5N9O7

Molecular Weight: 1185.09

Representations

Canonical SMILES:  COc1cc(C(=O)NCCOCCNC(=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/C60H60Cl2F5N9O7/c1-58(2,3)31-49-59(33-68,41-16-15-38(61)29-44(41)63)51(39-7-6-8-43(62)52(39)64)53(74-49)57(81)72-45-17-13-37(28-48(45)82-5)55(79)70-20-26-83-25-19-69-54(78)35-11-9-34(10-12-35)36-14-18-47(76-23-21-75(4)22-24-76)46(27-36)73-56(80)40-32-71-50(77)30-42(40)60(65,66)67/h6-18,27-30,32,49,51,53,74H,19-26,31H2,1-5H3,(H,69,78)(H,70,79)(H,71,77)(H,72,81)(H,73,80)/t49-,51-,53+,59-/m0/s1

Standard InChI Key:  RNIJLXCNROLXFF-PYDFUJFNSA-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: 1185.09

Molecular Weight (Monoisotopic): 1183.3913

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