ID: ALA5181611

Max Phase: Preclinical

Molecular Formula: C42H41F3N8O8

Molecular Weight: 842.83

Representations

Canonical SMILES:  CN1CCN(c2ccc(-c3ccc(C(=O)NCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C42H41F3N8O8/c1-51-15-17-52(18-16-51)32-10-9-26(21-31(32)49-38(57)28-23-48-35(55)22-29(28)42(43,44)45)24-5-7-25(8-6-24)37(56)47-14-20-61-19-13-46-30-4-2-3-27-36(30)41(60)53(40(27)59)33-11-12-34(54)50-39(33)58/h2-10,21-23,33,46H,11-20H2,1H3,(H,47,56)(H,48,55)(H,49,57)(H,50,54,58)

Standard InChI Key:  CCAKBASGLWLWPO-UHFFFAOYSA-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: 842.83

Molecular Weight (Monoisotopic): 842.2999

AlogP: 3.32

#Rotatable Bonds: 13

Polar Surface Area: 202.35

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.90

CX Basic pKa: 7.60

CX LogP: 2.09

CX LogD: 1.68

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: -1.07

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