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

ID: ALA5193618

Chembl Id: CHEMBL5193618

PubChem CID: 164946937

Max Phase: Preclinical

Molecular Formula: C44H42N8O10

Molecular Weight: 842.87

Names and Identifiers

Canonical SMILES:  CN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O

Standard InChI:  InChI=1S/C44H42N8O10/c1-50-38(55)17-15-33(43(50)59)52-42(58)30-4-2-5-32(39(30)44(52)60)46-22-36(53)45-18-3-19-61-29-13-16-35(47-21-29)49-40(56)26-8-6-25(7-9-26)23-51(28-11-12-28)41(57)27-10-14-31-34(20-27)62-24-37(54)48-31/h2,4-10,13-14,16,20-21,28,33,46H,3,11-12,15,17-19,22-24H2,1H3,(H,45,53)(H,48,54)(H,47,49,56)

Standard InChI Key:  KIWZYPNBTSXEET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193618

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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: 842.87

Molecular Weight (Monoisotopic): 842.3024

AlogP: 3.21

#Rotatable Bonds: 15

Polar Surface Area: 225.75

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: 3.17

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 4

Heavy Atoms: 62

QED Weighted: 0.10

Np Likeness Score: -1.42

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