ID: ALA4798668

Max Phase: Preclinical

Molecular Formula: C46H61N11O6

Molecular Weight: 864.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)N5CCC(CN6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)CC3)c12

Standard InChI:  InChI=1S/C46H61N11O6/c1-30(2)35-15-18-56-42(35)43(47-29-48-56)49-32-3-5-33(6-4-32)52-23-25-55(26-24-52)41(60)12-11-40(59)54-16-13-31(14-17-54)28-51-19-21-53(22-20-51)34-7-8-36-37(27-34)46(63)57(45(36)62)38-9-10-39(58)50-44(38)61/h7-8,15,18,27,29-33,38H,3-6,9-14,16-17,19-26,28H2,1-2H3,(H,47,48,49)(H,50,58,61)/t32-,33+,38?

Standard InChI Key:  PVLXFMAKABZOPF-YVLRYLSESA-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: 864.06

Molecular Weight (Monoisotopic): 863.4806

AlogP: 2.96

#Rotatable Bonds: 11

Polar Surface Area: 176.11

Molecular Species: BASE

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 8.55

CX LogP: 2.04

CX LogD: 0.28

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.27

Np Likeness Score: -1.06

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