ID: ALA4442949

Max Phase: Preclinical

Molecular Formula: C48H48Cl2N6O5

Molecular Weight: 859.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C48H48Cl2N6O5/c1-5-61-40-28-33(48(2,3)4)15-20-37(40)44-52-42(31-11-16-34(49)17-12-31)43(32-13-18-35(50)19-14-32)56(44)47(60)54-26-24-53(25-27-54)23-7-9-30-8-6-10-36-38(30)29-55(46(36)59)39-21-22-41(57)51-45(39)58/h6,8,10-20,28,39,42-43H,5,21-27,29H2,1-4H3,(H,51,57,58)/t39?,42-,43+/m0/s1

Standard InChI Key:  SXPSRFOBNYZXKH-UZLVNVLGSA-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: 859.85

Molecular Weight (Monoisotopic): 858.3063

AlogP: 7.78

#Rotatable Bonds: 7

Polar Surface Area: 114.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 5.52

CX LogP: 7.93

CX LogD: 7.92

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.15

Np Likeness Score: -0.31

References

1. Wang B, Wu S, Liu J, Yang K, Xie H, Tang W..  (2019)  Development of selective small molecule MDM2 degraders based on nutlin.,  176  [PMID:31128449] [10.1016/j.ejmech.2019.05.046]

2. Wang B, Liu J, Tandon I, Wu S, Teng P, Liao J, Tang W..  (2021)  Development of MDM2 degraders based on ligands derived from Ugi reactions: Lessons and discoveries.,  219  [PMID:33862513] [10.1016/j.ejmech.2021.113425]

Source

Source(1):

• Scientific Literature