N-(4-((5-(3-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamido)propoxy)pyridin-2-yl)carbamoyl)benzyl)-N-isopropyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxamide

ID: ALA5171744

Chembl Id: CHEMBL5171744

PubChem CID: 164946938

Max Phase: Preclinical

Molecular Formula: C43H42N8O10

Molecular Weight: 830.86

Names and Identifiers

Canonical SMILES:  CC(C)N(Cc1ccc(C(=O)Nc2ccc(OCCCNC(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)cc1)C(=O)c1ccc2c(c1)OCC(=O)N2

Standard InChI:  InChI=1S/C43H42N8O10/c1-24(2)50(41(57)27-11-13-30-33(19-27)61-23-37(54)47-30)22-25-7-9-26(10-8-25)39(55)48-34-15-12-28(20-46-34)60-18-4-17-44-36(53)21-45-31-6-3-5-29-38(31)43(59)51(42(29)58)32-14-16-35(52)49-40(32)56/h3,5-13,15,19-20,24,32,45H,4,14,16-18,21-23H2,1-2H3,(H,44,53)(H,47,54)(H,46,48,55)(H,49,52,56)

Standard InChI Key:  VTGRUIVPTAQSPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171744

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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: 830.86

Molecular Weight (Monoisotopic): 830.3024

AlogP: 3.11

#Rotatable Bonds: 15

Polar Surface Area: 234.54

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.16

CX Basic pKa: 3.17

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.09

Np Likeness Score: -1.32

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