ID: ALA4876093

Max Phase: Preclinical

Molecular Formula: C44H43ClF3N5O7

Molecular Weight: 846.30

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C44H43ClF3N5O7/c1-5-60-43(59)38-36(28-16-15-26(45)21-32(28)49-38)39(41(57)51-44(2,3)4)53(22-24-19-30(46)37(48)31(47)20-24)35(55)14-9-7-6-8-11-25-12-10-13-27-29(25)23-52(42(27)58)33-17-18-34(54)50-40(33)56/h10,12-13,15-16,19-21,33,39,49H,5-7,9,14,17-18,22-23H2,1-4H3,(H,51,57)(H,50,54,56)

Standard InChI Key:  WGGGBWUFPMJXRU-UHFFFAOYSA-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: 846.30

Molecular Weight (Monoisotopic): 845.2803

AlogP: 6.77

#Rotatable Bonds: 12

Polar Surface Area: 157.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.31

CX Basic pKa:

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.05

Np Likeness Score: -0.84

References

1. 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