ID: ALA4743058

Max Phase: Preclinical

Molecular Formula: C41H55N9O8

Molecular Weight: 801.95

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12

Standard InChI:  InChI=1S/C41H55N9O8/c1-27(2)30-12-15-49-37(30)38(43-26-44-49)45-28-6-8-29(9-7-28)47-16-18-48(19-17-47)35(52)13-20-56-22-24-58-25-23-57-21-14-42-32-5-3-4-31-36(32)41(55)50(40(31)54)33-10-11-34(51)46-39(33)53/h3-5,12,15,26-29,33,42H,6-11,13-14,16-25H2,1-2H3,(H,43,44,45)(H,46,51,53)/t28-,29+,33?

Standard InChI Key:  NWCABRYLZNBNEV-ZWEIZTMOSA-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: 801.95

Molecular Weight (Monoisotopic): 801.4174

AlogP: 2.67

#Rotatable Bonds: 18

Polar Surface Area: 189.04

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.02

CX LogP: 2.24

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.13

Np Likeness Score: -0.99

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