ID: ALA5285777

Max Phase: Preclinical

Molecular Formula: C40H38N10O9

Molecular Weight: 802.81

Representations

Canonical SMILES:  O=C(CCCO/N=C1C(=C2/C(=O)N(Cc3cn(CCOCCNc4cccc5c4C(=O)C(N4CCC(=O)NC4=O)C5=O)nn3)c3ccccc32)/Nc2ccccc2/1)NO

Standard InChI:  InChI=1S/C40H38N10O9/c51-30-14-16-49(40(56)43-30)36-37(53)26-9-5-11-28(32(26)38(36)54)41-15-19-58-20-17-48-21-23(44-47-48)22-50-29-12-4-2-8-25(29)33(39(50)55)35-34(24-7-1-3-10-27(24)42-35)46-59-18-6-13-31(52)45-57/h1-5,7-12,21,36,41-42,57H,6,13-20,22H2,(H,45,52)(H,43,51,56)/b35-33-,46-34+

Standard InChI Key:  FRNCOCWYGZQOLM-LUZNAUSMSA-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: 802.81

Molecular Weight (Monoisotopic): 802.2823

AlogP: 2.49

#Rotatable Bonds: 15

Polar Surface Area: 238.78

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.89

CX Basic pKa: 3.89

CX LogP: 1.01

CX LogD: 0.99

Aromatic Rings: 4

Heavy Atoms: 59

QED Weighted: 0.04

Np Likeness Score: -0.72

References

1. Sun D, Zhang J, Dong G, He S, Sheng C..  (2022)  Blocking Non-enzymatic Functions by PROTAC-Mediated Targeted Protein Degradation.,  65  (21.0): [PMID:36306471] [10.1021/acs.jmedchem.2c01159]

Source

Source(1):

• Scientific Literature