ID: ALA4218019

Max Phase: Preclinical

Molecular Formula: C46H47F3N6O9S2

Molecular Weight: 949.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2\SC(=O)N(CCOCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)C2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F

Standard InChI:  InChI=1S/C46H47F3N6O9S2/c1-26-39(65-25-52-26)30-10-6-27(7-11-30)23-51-41(58)33-21-31(56)24-55(33)43(60)40(45(2,3)4)53-38(57)14-16-63-17-15-54-42(59)37(66-44(54)61)20-28-8-13-35(36(19-28)62-5)64-34-12-9-29(22-50)18-32(34)46(47,48)49/h6-13,18-20,25,31,33,40,56H,14-17,21,23-24H2,1-5H3,(H,51,58)(H,53,57)/b37-20-/t31-,33+,40-/m1/s1

Standard InChI Key:  IIJORMBEWMYDEN-FRKKMCEPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 949.04

Molecular Weight (Monoisotopic): 948.2798

AlogP: 7.06

#Rotatable Bonds: 16

Polar Surface Area: 200.49

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.25

CX Basic pKa: 2.65

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: -1.08

References

1.  (2016)  7  (12): [10.1039/C6MD00347H]

2. Peng L, Zhang Z, Lei C, Li S, Zhang Z, Ren X, Chang Y, Zhang Y, Xu Y, Ding K..  (2019)  Identification of New Small-Molecule Inducers of Estrogen-related Receptor α (ERRα) Degradation.,  10  (5): [PMID:31097997] [10.1021/acsmedchemlett.9b00025]

3. Edmondson SD, Yang B, Fallan C..  (2019)  Proteolysis targeting chimeras (PROTACs) in 'beyond rule-of-five' chemical space: Recent progress and future challenges.,  29  (13): [PMID:31047748] [10.1016/j.bmcl.2019.04.030]

4. Hu B, Zhou Y, Sun D, Yang Y, Liu Y, Li X, Li H, Chen L..  (2020)  PROTACs: New method to degrade transcription regulating proteins.,  207  [PMID:32858471] [10.1016/j.ejmech.2020.112698]

Source

Source(1):

• Scientific Literature