ID: ALA4863494

Max Phase: Preclinical

Molecular Formula: C42H39ClF3N5O7

Molecular Weight: 818.25

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)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C42H39ClF3N5O7/c1-5-58-41(57)36-34(26-14-13-24(43)19-30(26)47-36)37(39(55)49-42(2,3)4)51(20-22-17-28(44)35(46)29(45)18-22)33(53)12-7-6-9-23-10-8-11-25-27(23)21-50(40(25)56)31-15-16-32(52)48-38(31)54/h8,10-11,13-14,17-19,31,37,47H,5,7,12,15-16,20-21H2,1-4H3,(H,49,55)(H,48,52,54)

Standard InChI Key:  XIOIUMROBDJBEN-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: 818.25

Molecular Weight (Monoisotopic): 817.2490

AlogP: 5.99

#Rotatable Bonds: 10

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: 5.34

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -0.90

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