ID: ALA4462377

Max Phase: Preclinical

Molecular Formula: C45H51BrN8O7

Molecular Weight: 895.86

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccc(C(=O)N(C)CCCN(C)c3ccc(CCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc2)C1

Standard InChI:  InChI=1S/C45H51BrN8O7/c1-50-26-31(24-32(27-50)48-35-25-47-53(4)45(60)40(35)46)29-13-15-30(16-14-29)42(57)52(3)22-7-21-51(2)33-17-11-28(12-18-33)8-6-23-61-37-10-5-9-34-39(37)44(59)54(43(34)58)36-19-20-38(55)49-41(36)56/h5,9-18,25,31-32,36,48H,6-8,19-24,26-27H2,1-4H3,(H,49,55,56)/t31-,32+,36?/m0/s1

Standard InChI Key:  SARLMRHJAJBYBI-CIDUPMPKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 895.86

Molecular Weight (Monoisotopic): 894.3064

AlogP: 4.45

#Rotatable Bonds: 15

Polar Surface Area: 166.49

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 7.30

CX LogP: 3.64

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.13

Np Likeness Score: -0.83

References

1. Xi M, Chen Y, Yang H, Xu H, Du K, Wu C, Xu Y, Deng L, Luo X, Yu L, Wu Y, Gao X, Cai T, Chen B, Shen R, Sun H..  (2019)  Small molecule PROTACs in targeted therapy: An emerging strategy to induce protein degradation.,  174  [PMID:31035238] [10.1016/j.ejmech.2019.04.036]

2. 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]

3. 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