ID: ALA4778668

Max Phase: Preclinical

Molecular Formula: C43H59N9O9

Molecular Weight: 846.00

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C43H59N9O9/c1-29(2)32-12-15-51-39(32)40(45-28-46-51)47-30-6-8-31(9-7-30)49-16-18-50(19-17-49)37(54)13-20-58-22-24-60-26-27-61-25-23-59-21-14-44-34-5-3-4-33-38(34)43(57)52(42(33)56)35-10-11-36(53)48-41(35)55/h3-5,12,15,28-31,35,44H,6-11,13-14,16-27H2,1-2H3,(H,45,46,47)(H,48,53,55)/t30-,31+,35?

Standard InChI Key:  VKOYXFKXWUQAMB-XRCHNQPISA-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: 846.00

Molecular Weight (Monoisotopic): 845.4436

AlogP: 2.69

#Rotatable Bonds: 21

Polar Surface Area: 198.27

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 2.19

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.10

Np Likeness Score: -0.94

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