ID: ALA5192843

Max Phase: Preclinical

Molecular Formula: C64H60Cl2F5N9O6

Molecular Weight: 1217.14

Representations

Canonical SMILES:  COc1cc(C(=O)NCc2ccc(CNC(=O)c3ccc(-c4ccc(N5CCN(C)CC5)c(NC(=O)c5c[nH]c(=O)cc5C(F)(F)F)c4)cc3)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/C64H60Cl2F5N9O6/c1-62(2,3)31-53-63(35-72,45-20-19-42(65)29-48(45)67)55(43-7-6-8-47(66)56(43)68)57(78-53)61(85)76-49-21-17-41(28-52(49)86-5)59(83)75-33-37-11-9-36(10-12-37)32-74-58(82)39-15-13-38(14-16-39)40-18-22-51(80-25-23-79(4)24-26-80)50(27-40)77-60(84)44-34-73-54(81)30-46(44)64(69,70)71/h6-22,27-30,34,53,55,57,78H,23-26,31-33H2,1-5H3,(H,73,81)(H,74,82)(H,75,83)(H,76,85)(H,77,84)/t53-,55-,57+,63-/m0/s1

Standard InChI Key:  AGGHHLIITFMNSV-CYFXLULWSA-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: 1217.14

Molecular Weight (Monoisotopic): 1215.3964

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