ID: ALA5172193

Max Phase: Preclinical

Molecular Formula: C25H26N4O5

Molecular Weight: 462.51

Representations

Canonical SMILES:  CC(=O)Nc1cc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc(C(C)(C)C)c1

Standard InChI:  InChI=1S/C25H26N4O5/c1-13(30)26-15-10-14(25(2,3)4)11-16(12-15)27-18-7-5-6-17-21(18)24(34)29(23(17)33)19-8-9-20(31)28-22(19)32/h5-7,10-12,19,27H,8-9H2,1-4H3,(H,26,30)(H,28,31,32)

Standard InChI Key:  KUYXUOZPCBPBFN-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: 462.51

Molecular Weight (Monoisotopic): 462.1903

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 124.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.59

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -0.90

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