ID: ALA4791281

Max Phase: Preclinical

Molecular Formula: C40H52N10O6

Molecular Weight: 768.92

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C40H52N10O6/c1-25(2)28-16-19-49-36(28)37(43-24-44-49)45-26-8-10-27(11-9-26)47-20-22-48(23-21-47)34(53)15-14-32(51)42-18-4-3-17-41-30-7-5-6-29-35(30)40(56)50(39(29)55)31-12-13-33(52)46-38(31)54/h5-7,16,19,24-27,31,41H,3-4,8-15,17-18,20-23H2,1-2H3,(H,42,51)(H,43,44,45)(H,46,52,54)/t26-,27+,31?

Standard InChI Key:  KVMSGNPTEGWHND-DANFTSOSSA-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: 768.92

Molecular Weight (Monoisotopic): 768.4071

AlogP: 2.91

#Rotatable Bonds: 14

Polar Surface Area: 190.45

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 2.09

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 56

QED Weighted: 0.14

Np Likeness Score: -1.00

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