ID: ALA5271000

Max Phase: Preclinical

Molecular Formula: C40H32O15S2

Molecular Weight: 816.82

Representations

Canonical SMILES:  C[C@@]12CCCc3coc(c31)C(=O)c1cc3c4c(cc(OS(=O)(=O)O)c3cc12)[C@@]12CCC[C@@]3(C)c5cc6c(OS(=O)(=O)O)ccc(O)c6cc5C(=O)[C@@](O)(OC1)[C@@]23O4

Standard InChI:  InChI=1S/C40H32O15S2/c1-36-8-3-5-18-16-51-34(31(18)36)32(42)23-12-22-21(13-25(23)36)30(55-57(48,49)50)15-27-33(22)53-40-37(2)9-4-10-38(27,40)17-52-39(40,44)35(43)24-11-19-20(14-26(24)37)29(7-6-28(19)41)54-56(45,46)47/h6-7,11-16,41,44H,3-5,8-10,17H2,1-2H3,(H,45,46,47)(H,48,49,50)/t36-,37-,38+,39+,40-/m0/s1

Standard InChI Key:  UBMPVNMFDRRACJ-DBOBXRJPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 816.82

Molecular Weight (Monoisotopic): 816.1183

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 233.40

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.32

CX Basic pKa:

CX LogP: 1.93

CX LogD: 1.00

Aromatic Rings: 5

Heavy Atoms: 57

QED Weighted: 0.17

Np Likeness Score: 1.61

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature