ID: ALA4868309

Max Phase: Preclinical

Molecular Formula: C46H47ClF3N5O7

Molecular Weight: 874.36

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

Standard InChI:  InChI=1S/C46H47ClF3N5O7/c1-5-62-45(61)40-38(30-18-17-28(47)23-34(30)51-40)41(43(59)53-46(2,3)4)55(24-26-21-32(48)39(50)33(49)22-26)37(57)16-11-9-7-6-8-10-13-27-14-12-15-29-31(27)25-54(44(29)60)35-19-20-36(56)52-42(35)58/h12,14-15,17-18,21-23,35,41,51H,5-9,11,16,19-20,24-25H2,1-4H3,(H,53,59)(H,52,56,58)

Standard InChI Key:  MFUGREJDISQKLY-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: 874.36

Molecular Weight (Monoisotopic): 873.3116

AlogP: 7.55

#Rotatable Bonds: 14

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: 7.12

CX LogD: 7.12

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.04

Np Likeness Score: -0.80

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