ID: ALA4561949

Max Phase: Preclinical

Molecular Formula: C50H50Cl2N6O6

Molecular Weight: 901.89

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(C(=O)CCC#Cc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1

Standard InChI:  InChI=1S/C50H50Cl2N6O6/c1-5-64-41-29-34(50(2,3)4)17-22-38(41)46-54-44(32-13-18-35(51)19-14-32)45(33-15-20-36(52)21-16-33)58(46)49(63)56-27-25-55(26-28-56)43(60)12-7-6-9-31-10-8-11-37-39(31)30-57(48(37)62)40-23-24-42(59)53-47(40)61/h8,10-11,13-22,29,40,44-45H,5,7,12,23-28,30H2,1-4H3,(H,53,59,61)/t40?,44-,45+/m0/s1

Standard InChI Key:  SSAVNUNRQAALLH-JYJKVREKSA-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: 901.89

Molecular Weight (Monoisotopic): 900.3169

AlogP: 8.09

#Rotatable Bonds: 8

Polar Surface Area: 131.93

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.61

CX Basic pKa: 3.84

CX LogP: 7.71

CX LogD: 7.71

Aromatic Rings: 4

Heavy Atoms: 64

QED Weighted: 0.14

Np Likeness Score: -0.22

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]

Source

Source(1):

• Scientific Literature