ID: ALA5172753

Max Phase: Preclinical

Molecular Formula: C35H34N6O8

Molecular Weight: 666.69

Representations

Canonical SMILES:  COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(Oc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc(C(C)(C)C)c3)c2C)c1

Standard InChI:  InChI=1S/C35H34N6O8/c1-18-30(38-39-41(18)25-17-21(47-5)10-12-26(25)48-6)32(44)36-20-14-19(35(2,3)4)15-22(16-20)49-27-9-7-8-23-29(27)34(46)40(33(23)45)24-11-13-28(42)37-31(24)43/h7-10,12,14-17,24H,11,13H2,1-6H3,(H,36,44)(H,37,42,43)

Standard InChI Key:  YYDMLWLLMFAABT-UHFFFAOYSA-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: 666.69

Molecular Weight (Monoisotopic): 666.2438

AlogP: 4.34

#Rotatable Bonds: 8

Polar Surface Area: 171.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.26

Np Likeness Score: -1.18

References

1. Huber AD, Li Y, Lin W, Galbraith AN, Mishra A, Porter SN, Wu J, Florke Gee RR, Zhuang W, Pruett-Miller SM, Peng J, Chen T..  (2022)  SJPYT-195: A Designed Nuclear Receptor Degrader That Functions as a Molecular Glue Degrader of GSPT1.,  13  (8.0): [PMID:35978691] [10.1021/acsmedchemlett.2c00223]

Source

Source(1):

• Scientific Literature