ID: ALA4746543

Max Phase: Preclinical

Molecular Formula: C46H64N10O10

Molecular Weight: 917.08

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C46H64N10O10/c1-31(2)34-14-17-55-42(34)43(49-30-50-55)51-32-6-8-33(9-7-32)53-18-20-54(21-19-53)40(59)13-12-38(57)48-16-23-64-25-27-66-29-28-65-26-24-63-22-15-47-36-5-3-4-35-41(36)46(62)56(45(35)61)37-10-11-39(58)52-44(37)60/h3-5,14,17,30-33,37,47H,6-13,15-16,18-29H2,1-2H3,(H,48,57)(H,49,50,51)(H,52,58,60)/t32-,33+,37?

Standard InChI Key:  ZWNQTQJUJKYBPF-MBSVEICTSA-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: 917.08

Molecular Weight (Monoisotopic): 916.4807

AlogP: 2.20

#Rotatable Bonds: 24

Polar Surface Area: 227.37

Molecular Species: NEUTRAL

HBA: 16

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 1.33

CX LogD: 0.62

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.07

Np Likeness Score: -0.97

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