ID: ALA5195436

Max Phase: Preclinical

Molecular Formula: C43H40N8O10

Molecular Weight: 828.84

Representations

Canonical SMILES:  O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)nc1

Standard InChI:  InChI=1S/C43H40N8O10/c52-35-16-14-32(40(56)49-35)51-42(58)29-3-1-4-31(38(29)43(51)59)45-21-36(53)44-17-2-18-60-28-12-15-34(46-20-28)48-39(55)25-7-5-24(6-8-25)22-50(27-10-11-27)41(57)26-9-13-30-33(19-26)61-23-37(54)47-30/h1,3-9,12-13,15,19-20,27,32,45H,2,10-11,14,16-18,21-23H2,(H,44,53)(H,47,54)(H,46,48,55)(H,49,52,56)

Standard InChI Key:  OBZWKPGPTCBYOS-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: 828.84

Molecular Weight (Monoisotopic): 828.2867

AlogP: 2.87

#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: 1.48

CX LogD: 1.48

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.09

Np Likeness Score: -1.38

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