ID: ALA4875525

Max Phase: Preclinical

Molecular Formula: C43H43Cl2N5O7

Molecular Weight: 812.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C43H43Cl2N5O7/c1-5-57-42(56)37-36(30-19-18-28(45)22-32(30)46-37)38(40(54)48-43(2,3)4)50(23-25-14-16-27(44)17-15-25)35(52)13-8-6-7-10-26-11-9-12-29-31(26)24-49(41(29)55)33-20-21-34(51)47-39(33)53/h9,11-12,14-19,22,33,38,46H,5-6,8,13,20-21,23-24H2,1-4H3,(H,48,54)(H,47,51,53)

Standard InChI Key:  MCEPFWTVYSPNQF-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: 812.75

Molecular Weight (Monoisotopic): 811.2540

AlogP: 6.62

#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: 5.96

CX LogD: 5.96

Aromatic Rings: 4

Heavy Atoms: 57

QED Weighted: 0.07

Np Likeness Score: -0.73

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