ID: ALA4871137

Max Phase: Preclinical

Molecular Formula: C46H65N9O7S

Molecular Weight: 888.15

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(CCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3ccc(-c4cn[nH]c4)cc3)C2)c1)C(=O)N1CCNCC1

Standard InChI:  InChI=1S/C46H65N9O7S/c1-46(2,44(58)53-20-16-47-17-21-53)62-38-9-5-8-37(27-38)54-19-6-7-35(31-54)43(57)55(30-33-12-14-34(15-13-33)36-28-49-50-29-36)22-24-61-26-25-60-23-18-48-41(56)11-4-3-10-40-42-39(32-63-40)51-45(59)52-42/h5,8-9,12-15,27-29,35,39-40,42,47H,3-4,6-7,10-11,16-26,30-32H2,1-2H3,(H,48,56)(H,49,50)(H2,51,52,59)/t35-,39+,40+,42+/m1/s1

Standard InChI Key:  FQXPPXPFMPQLGV-RHPBCFIQSA-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: 888.15

Molecular Weight (Monoisotopic): 887.4728

AlogP: 3.79

#Rotatable Bonds: 22

Polar Surface Area: 182.49

Molecular Species: NEUTRAL

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.46

CX Basic pKa: 7.82

CX LogP: 2.52

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.07

Np Likeness Score: -1.38

References

1. Wang Z, Zhang M, Quereda V, Frydman SM, Ming Q, Luca VC, Duckett DR, Ji H..  (2021)  Discovery of an Orally Bioavailable Small-Molecule Inhibitor for the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction.,  64  (16.0): [PMID:34382808] [10.1021/acs.jmedchem.1c00742]

Source

Source(1):

• Scientific Literature