ID: ALA3325868

Max Phase: Preclinical

Molecular Formula: C31H49NO6S

Molecular Weight: 563.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](OS(N)(=O)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C31H49NO6S/c1-26(2)13-15-31(25(34)37-8)16-14-29(6)19(20(31)18-26)17-21(33)24-28(5)11-10-23(38-39(32,35)36)27(3,4)22(28)9-12-30(24,29)7/h17,20,22-24H,9-16,18H2,1-8H3,(H2,32,35,36)/t20-,22-,23-,24+,28-,29+,30+,31-/m0/s1

Standard InChI Key:  ZXQFFNQELPCOLJ-CYVYTNFQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 563.80

Molecular Weight (Monoisotopic): 563.3281

AlogP: 5.73

#Rotatable Bonds: 3

Polar Surface Area: 112.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.84

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.44

Np Likeness Score: 2.67

References

1. Schwarz S, Sommerwerk S, Lucas SD, Heller L, Csuk R..  (2014)  Sulfamates of methyl triterpenoates are effective and competitive inhibitors of carbonic anhydrase II.,  86  [PMID:25147151] [10.1016/j.ejmech.2014.08.051]

2. Zhou M, Zhang RH, Wang M, Xu GB, Liao SG..  (2017)  Prodrugs of triterpenoids and their derivatives.,  131  [PMID:28329729] [10.1016/j.ejmech.2017.03.005]

Source

Source(1):

• Scientific Literature