ID: ALA4757434

Max Phase: Preclinical

Molecular Formula: C44H60N10O9

Molecular Weight: 873.02

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C44H60N10O9/c1-29(2)32-14-17-53-40(32)41(47-28-48-53)49-30-6-8-31(9-7-30)51-18-20-52(21-19-51)38(57)13-12-36(55)46-16-23-62-25-27-63-26-24-61-22-15-45-34-5-3-4-33-39(34)44(60)54(43(33)59)35-10-11-37(56)50-42(35)58/h3-5,14,17,28-31,35,45H,6-13,15-16,18-27H2,1-2H3,(H,46,55)(H,47,48,49)(H,50,56,58)/t30-,31+,35?

Standard InChI Key:  NACJXPBPXDVAEF-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: 873.02

Molecular Weight (Monoisotopic): 872.4545

AlogP: 2.18

#Rotatable Bonds: 21

Polar Surface Area: 218.14

Molecular Species: NEUTRAL

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 1.37

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.09

Np Likeness Score: -1.02

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