ID: ALA4753038

Max Phase: Preclinical

Molecular Formula: C45H63N9O10

Molecular Weight: 890.05

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C45H63N9O10/c1-31(2)34-12-15-53-41(34)42(47-30-48-53)49-32-6-8-33(9-7-32)51-16-18-52(19-17-51)39(56)13-20-60-22-24-62-26-28-64-29-27-63-25-23-61-21-14-46-36-5-3-4-35-40(36)45(59)54(44(35)58)37-10-11-38(55)50-43(37)57/h3-5,12,15,30-33,37,46H,6-11,13-14,16-29H2,1-2H3,(H,47,48,49)(H,50,55,57)/t32-,33+,37?

Standard InChI Key:  ZVCUEMSDCKWDQY-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: 890.05

Molecular Weight (Monoisotopic): 889.4698

AlogP: 2.71

#Rotatable Bonds: 24

Polar Surface Area: 207.50

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 2.15

CX LogD: 1.44

Aromatic Rings: 3

Heavy Atoms: 64

QED Weighted: 0.09

Np Likeness Score: -0.90

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