ID: ALA4763746

Max Phase: Preclinical

Molecular Formula: C48H65N11O6

Molecular Weight: 892.12

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CCN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)N(C)C7=O)C8=O)CC6)CC5)CC4)CC3)c12

Standard InChI:  InChI=1S/C48H65N11O6/c1-32(2)37-17-21-58-44(37)45(49-31-50-58)51-34-4-6-35(7-5-34)54-26-28-57(29-27-54)43(62)13-12-42(61)56-19-15-33(16-20-56)14-18-53-22-24-55(25-23-53)36-8-9-38-39(30-36)47(64)59(46(38)63)40-10-11-41(60)52(3)48(40)65/h8-9,17,21,30-35,40H,4-7,10-16,18-20,22-29H2,1-3H3,(H,49,50,51)/t34-,35+,40?

Standard InChI Key:  GDDYLBPIGVZFSF-UKMVIOKASA-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: 892.12

Molecular Weight (Monoisotopic): 891.5119

AlogP: 3.69

#Rotatable Bonds: 12

Polar Surface Area: 167.32

Molecular Species: BASE

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.92

CX Basic pKa: 8.59

CX LogP: 2.63

CX LogD: 0.83

Aromatic Rings: 3

Heavy Atoms: 65

QED Weighted: 0.26

Np Likeness Score: -1.05

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