ID: ALA4878830

Max Phase: Preclinical

Molecular Formula: C43H41ClF3N5O7

Molecular Weight: 832.28

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

Standard InChI:  InChI=1S/C43H41ClF3N5O7/c1-5-59-42(58)37-35(27-15-14-25(44)20-31(27)48-37)38(40(56)50-43(2,3)4)52(21-23-18-29(45)36(47)30(46)19-23)34(54)13-8-6-7-10-24-11-9-12-26-28(24)22-51(41(26)57)32-16-17-33(53)49-39(32)55/h9,11-12,14-15,18-20,32,38,48H,5-6,8,13,16-17,21-22H2,1-4H3,(H,50,56)(H,49,53,55)

Standard InChI Key:  WWXPWUMFQYKOPY-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: 832.28

Molecular Weight (Monoisotopic): 831.2647

AlogP: 6.38

#Rotatable Bonds: 11

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: 5.78

CX LogD: 5.78

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.05

Np Likeness Score: -0.87

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