ID: ALA4779593

Max Phase: Preclinical

Molecular Formula: C42H56N10O8

Molecular Weight: 828.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C42H56N10O8/c1-27(2)30-14-17-51-38(30)39(45-26-46-51)47-28-6-8-29(9-7-28)49-18-20-50(21-19-49)36(55)13-12-34(53)44-16-23-60-25-24-59-22-15-43-32-5-3-4-31-37(32)42(58)52(41(31)57)33-10-11-35(54)48-40(33)56/h3-5,14,17,26-29,33,43H,6-13,15-16,18-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56)/t28-,29+,33?

Standard InChI Key:  KDSWYNPXRVTAIR-ZWEIZTMOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 828.97

Molecular Weight (Monoisotopic): 828.4283

AlogP: 2.16

#Rotatable Bonds: 18

Polar Surface Area: 208.91

Molecular Species: NEUTRAL

HBA: 14

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 1.42

CX LogD: 0.71

Aromatic Rings: 3

Heavy Atoms: 60

QED Weighted: 0.11

Np Likeness Score: -1.07

References

1. Degorce SL,Tavana O,Banks E,Crafter C,Gingipalli L,Kouvchinov D,Mao Y,Pachl F,Solanki A,Valge-Archer V,Yang B,Edmondson SD.  (2020)  Discovery of Proteolysis-Targeting Chimera Molecules that Selectively Degrade the IRAK3 Pseudokinase.,  63  (18): [PMID:32803978] [10.1021/acs.jmedchem.0c01125]

Source

Source(1):

• Scientific Literature