N-cyclopropyl-N-(4-((4-((2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)ethyl)carbamoyl)phenyl)carbamoyl)benzyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide

ID: ALA5170362

PubChem CID: 168270552

Max Phase: Preclinical

Molecular Formula: C48H49N7O12

Molecular Weight: 915.96

Names and Identifiers

Canonical SMILES:  O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNC(=O)c4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)cc4)c3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C48H49N7O12/c56-40-17-16-38(45(60)53-40)55-47(62)35-2-1-3-37(42(35)48(55)63)49-18-20-64-22-24-66-25-23-65-21-19-50-43(58)30-8-11-33(12-9-30)51-44(59)31-6-4-29(5-7-31)27-54(34-13-14-34)46(61)32-10-15-36-39(26-32)67-28-41(57)52-36/h1-12,15,26,34,38,49H,13-14,16-25,27-28H2,(H,50,58)(H,51,59)(H,52,57)(H,53,56,60)

Standard InChI Key:  AUVNQTWFWSNUDE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5170362

   ---

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: 915.96

Molecular Weight (Monoisotopic): 915.3439

AlogP: 3.37

#Rotatable Bonds: 21

Polar Surface Area: 240.11

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: 1.29

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 4

Heavy Atoms: 67

QED Weighted: 0.06

Np Likeness Score: -1.15

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