ID: ALA3325724

Max Phase: Preclinical

Molecular Formula: C31H48O4

Molecular Weight: 484.72

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C31H48O4/c1-18-9-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)17-21(32)25-28(5)12-11-23(33)27(3,4)22(28)10-13-30(25,29)7/h17-19,22-25,33H,9-16H2,1-8H3/t18-,19+,22+,23+,24+,25-,28+,29-,30-,31+/m1/s1

Standard InChI Key:  SCDFHIKTAWIANR-QLTLHDMSSA-N

Molecule Features

Natural Product: Yes

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: 484.72

Molecular Weight (Monoisotopic): 484.3553

AlogP: 6.36

#Rotatable Bonds: 1

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: 3.05

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. Heller L, Schwarz S, Perl V, Köwitsch A, Siewert B, Csuk R..  (2015)  Incorporation of a Michael acceptor enhances the antitumor activity of triterpenoic acids.,  101  [PMID:26177446] [10.1016/j.ejmech.2015.07.004]

Source

Source(1):

• Scientific Literature