ID: ALA5208953

Max Phase: Preclinical

Molecular Formula: C37H38N8O8

Molecular Weight: 722.76

Representations

Canonical SMILES:  COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(NC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc(C(C)(C)C)c3)c2C)c1

Standard InChI:  InChI=1S/C37H38N8O8/c1-19-32(42-43-45(19)27-17-23(52-5)10-12-28(27)53-6)34(49)40-22-15-20(37(2,3)4)14-21(16-22)39-30(47)18-38-25-9-7-8-24-31(25)36(51)44(35(24)50)26-11-13-29(46)41-33(26)48/h7-10,12,14-17,26,38H,11,13,18H2,1-6H3,(H,39,47)(H,40,49)(H,41,46,48)

Standard InChI Key:  YZHXWHSTPGNHKE-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: 722.76

Molecular Weight (Monoisotopic): 722.2813

AlogP: 3.59

#Rotatable Bonds: 10

Polar Surface Area: 202.95

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.57

CX Basic pKa:

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: -1.40

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