(2R,14aS,15bS)-2,15b-dihydroxy-14a-methyl-1,4,5,12,13,14,14a,15b-octahydro-7H-furo[4',3',2':8,9]phenanthro[3,2-e][1,4]thiazino[2,3,4-hi]indole-7,9(2H)-dione 6,6-dioxide

ID: ALA5287527

Max Phase: Preclinical

Molecular Formula: C24H21NO7S

Molecular Weight: 467.50

Names and Identifiers

Canonical SMILES:  C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)[C@@]1(O)C[C@@H](O)N2CCS(=O)(=O)C(=C21)C3=O

Standard InChI:  InChI=1S/C24H21NO7S/c1-23-4-2-3-11-10-32-20(17(11)23)18(27)12-7-13-15(8-14(12)23)24(29)9-16(26)25-5-6-33(30,31)21(19(13)28)22(24)25/h7-8,10,16,26,29H,2-6,9H2,1H3/t16-,23+,24+/m1/s1

Standard InChI Key:  ONTKLNBZHONWLS-XRJVTAMDSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5287527

   ---

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

Calculated Properties

Molecular Weight: 467.50

Molecular Weight (Monoisotopic): 467.1039

AlogP: 1.51

#Rotatable Bonds: ┄

Polar Surface Area: 125.12

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.66

CX Basic pKa: ┄

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: 1.49

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