N-cyclopropyl-N-(4-((4-((2-(2-(3-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-3-oxopropoxy)ethoxy)ethyl)carbamoyl)phenyl)carbamoyl)benzyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide

ID: ALA5182192

PubChem CID: 168275574

Max Phase: Preclinical

Molecular Formula: C56H64N8O11S

Molecular Weight: 1057.24

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(NC(=O)c3ccc(CN(C(=O)c4ccc5c(c4)OCC(=O)N5)C4CC4)cc3)cc2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C56H64N8O11S/c1-34-49(76-33-59-34)37-9-5-35(6-10-37)29-58-53(70)45-28-43(65)31-64(45)55(72)50(56(2,3)4)62-47(66)21-23-73-25-26-74-24-22-57-51(68)38-13-16-41(17-14-38)60-52(69)39-11-7-36(8-12-39)30-63(42-18-19-42)54(71)40-15-20-44-46(27-40)75-32-48(67)61-44/h5-17,20,27,33,42-43,45,50,65H,18-19,21-26,28-32H2,1-4H3,(H,57,68)(H,58,70)(H,60,69)(H,61,67)(H,62,66)/t43-,45+,50-/m1/s1

Standard InChI Key:  ROFDHVDKMWYJGF-BLNBEEPYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5182192

   ---

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

Calculated Properties

Molecular Weight: 1057.24

Molecular Weight (Monoisotopic): 1056.4415

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Meng F, Xu C, Park KS, Kaniskan HÜ, Wang GG, Jin J..  (2022)  Discovery of a First-in-Class Degrader for Nuclear Receptor Binding SET Domain Protein 2 (NSD2) and Ikaros/Aiolos.,  65  (15.0): [PMID:35895319] [10.1021/acs.jmedchem.2c00807]

Source

Source(1):

• Scientific Literature