(3aS,3bR,9bS,11aS)-11a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-1H-naphtho[2,1-e]isoindol-7-yl sulfamate

ID: ALA4517286

PubChem CID: 155541009

Max Phase: Preclinical

Molecular Formula: C23H25N3O5S

Molecular Weight: 455.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1C(=O)N(Cc1cccnc1)C2=O

Standard InChI:  InChI=1S/C23H25N3O5S/c1-23-9-8-18-17-7-5-16(31-32(24,29)30)11-15(17)4-6-19(18)20(23)21(27)26(22(23)28)13-14-3-2-10-25-12-14/h2-3,5,7,10-12,18-20H,4,6,8-9,13H2,1H3,(H2,24,29,30)/t18-,19-,20-,23+/m1/s1

Standard InChI Key:  ZXTKPEBMVJXIJC-URFJDIBFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4517286

   ---

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

Calculated Properties

Molecular Weight: 455.54

Molecular Weight (Monoisotopic): 455.1515

AlogP: 2.30

#Rotatable Bonds: 4

Polar Surface Area: 119.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.82

CX Basic pKa: 4.81

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.71

Np Likeness Score: 0.12

References

1. Zaraei SO, Abduelkarem AR, Anbar HS, Kobeissi S, Mohammad M, Ossama A, El-Gamal MI..  (2019)  Sulfamates in drug design and discovery: Pre-clinical and clinical investigations.,  179  [PMID:31255926] [10.1016/j.ejmech.2019.06.052]

Source

Source(1):

• Scientific Literature