ID: ALA5266544

Max Phase: Preclinical

Molecular Formula: C40H28O7

Molecular Weight: 620.66

Representations

Canonical SMILES:  C[C@@]12CCCc3coc(c31)Cc1cc3c(cc12)C(=O)C(C1=CC(=O)c2cc4c(cc2C1=O)C(=O)c1occ2c1[C@@]4(C)CCC2)=CC3=O

Standard InChI:  InChI=1S/C40H28O7/c1-39-7-3-5-18-16-46-32(33(18)39)10-20-9-21-24(13-28(20)39)36(44)26(14-30(21)41)25-15-31(42)22-12-29-27(11-23(22)35(25)43)37(45)38-34-19(17-47-38)6-4-8-40(29,34)2/h9,11-17H,3-8,10H2,1-2H3/t39-,40-/m0/s1

Standard InChI Key:  PDGLUHCIMDDNNX-ZAQUEYBZSA-N

Molecule Features

Natural Product: Yes

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: 620.66

Molecular Weight (Monoisotopic): 620.1835

AlogP: 6.92

#Rotatable Bonds: 1

Polar Surface Area: 111.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: 1.41

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