ID: ALA4747690

Max Phase: Preclinical

Molecular Formula: C42H56N10O6

Molecular Weight: 796.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C42H56N10O6/c1-27(2)30-18-21-51-38(30)39(45-26-46-51)47-28-10-12-29(13-11-28)49-22-24-50(25-23-49)36(55)17-16-34(53)44-20-6-4-3-5-19-43-32-9-7-8-31-37(32)42(58)52(41(31)57)33-14-15-35(54)48-40(33)56/h7-9,18,21,26-29,33,43H,3-6,10-17,19-20,22-25H2,1-2H3,(H,44,53)(H,45,46,47)(H,48,54,56)/t28-,29+,33?

Standard InChI Key:  QNSXCVHZCXUIBB-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: 796.97

Molecular Weight (Monoisotopic): 796.4384

AlogP: 3.69

#Rotatable Bonds: 16

Polar Surface Area: 190.45

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 2.98

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.12

Np Likeness Score: -0.95

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