ID: ALA5219923

Max Phase: Preclinical

Molecular Formula: C38H42N4O11

Molecular Weight: 730.77

Representations

Canonical SMILES:  COC(=O)C1=CC[C@]23CC[C@H]([C@@]2(OC(C)=O)CC1)[C@](C)(/C=C/C=C(\C)C(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)OC3=O

Standard InChI:  InChI=1S/C38H42N4O11/c1-21(30(45)40-20-19-39-25-9-5-8-24-29(25)33(48)42(32(24)47)26-10-11-28(44)41-31(26)46)7-6-15-36(3)27-14-17-37(35(50)53-36)16-12-23(34(49)51-4)13-18-38(27,37)52-22(2)43/h5-9,12,15,26-27,39H,10-11,13-14,16-20H2,1-4H3,(H,40,45)(H,41,44,46)/b15-6+,21-7+/t26?,27-,36-,37+,38-/m0/s1

Standard InChI Key:  HXOYUWKUTDAHIM-KRTDDEPWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 730.77

Molecular Weight (Monoisotopic): 730.2850

AlogP: 2.42

#Rotatable Bonds: 10

Polar Surface Area: 203.58

Molecular Species: NEUTRAL

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 1.70

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.08

Np Likeness Score: 1.40

References

1. Li J, Cai Z, Li XW, Zhuang C..  (2022)  Natural Product-Inspired Targeted Protein Degraders: Advances and Perspectives.,  65  (20.0): [PMID:36205223] [10.1021/acs.jmedchem.2c01223]

Source

Source(1):

• Scientific Literature