ID: ALA4860212

Max Phase: Preclinical

Molecular Formula: C53H64FN13O7S2

Molecular Weight: 1078.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCN(C(=O)c2cnc(N3CCC(COc4cc5ncnc(Nc6n[nH]c(C)c6C)c5cc4S(=O)(=O)C(C)(C)C)CC3)nc2)CC1

Standard InChI:  InChI=1S/C53H64FN13O7S2/c1-30-31(2)63-64-46(30)62-47-38-23-43(76(72,73)53(4,5)6)42(24-39(38)58-29-59-47)74-27-33-14-19-66(20-15-33)52-56-25-36(26-57-52)50(70)65-21-16-34(17-22-65)44(61-48(69)32(3)55-7)51(71)67-18-8-9-41(67)49-60-40(28-75-49)45(68)35-10-12-37(54)13-11-35/h10-13,23-26,28-29,32-34,41,44,55H,8-9,14-22,27H2,1-7H3,(H,61,69)(H2,58,59,62,63,64)/t32-,41-,44-/m0/s1

Standard InChI Key:  BOYXDQQQBLUNSC-KMTFETDRSA-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: 1078.31

Molecular Weight (Monoisotopic): 1077.4477

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Miah AH, Smith IED, Rackham M, Mares A, Thawani AR, Nagilla R, Haile PA, Votta BJ, Gordon LJ, Watt G, Denyer J, Fisher DT, Dace P, Giffen P, Goncalves A, Churcher I, Scott-Stevens P, Harling JD..  (2021)  Optimization of a Series of RIPK2 PROTACs.,  64  (17.0): [PMID:34432979] [10.1021/acs.jmedchem.1c01118]

Source

Source(1):

• Scientific Literature