ID: ALA5182478

Max Phase: Preclinical

Molecular Formula: C37H39N7O8

Molecular Weight: 709.76

Representations

Canonical SMILES:  COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc(C(C)(C)C)c3)c2C)c1

Standard InChI:  InChI=1S/C37H39N7O8/c1-20-32(41-42-44(20)28-19-23(50-5)10-12-29(28)51-6)34(47)39-22-16-21(37(2,3)4)17-24(18-22)52-15-14-38-26-9-7-8-25-31(26)36(49)43(35(25)48)27-11-13-30(45)40-33(27)46/h7-10,12,16-19,27,38H,11,13-15H2,1-6H3,(H,39,47)(H,40,45,46)

Standard InChI Key:  GGJYRMTULDMAGC-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: 709.76

Molecular Weight (Monoisotopic): 709.2860

AlogP: 4.03

#Rotatable Bonds: 11

Polar Surface Area: 183.08

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: 1.43

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -1.34

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