ID: ALA2089026

Max Phase: Preclinical

Molecular Formula: C34H52O7

Molecular Weight: 572.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C34H52O7/c1-19-12-15-34(28(37)38)17-16-31(7)22(26(34)33(19,9)39)10-11-25-30(6)18-23(40-20(2)35)27(41-21(3)36)29(4,5)24(30)13-14-32(25,31)8/h10,19,23-27,39H,11-18H2,1-9H3,(H,37,38)/t19-,23-,24+,25-,26-,27+,30+,31-,32-,33-,34+/m1/s1

Standard InChI Key:  APYZMQOFHXDIQV-UIEGQFKXSA-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: 572.78

Molecular Weight (Monoisotopic): 572.3713

AlogP: 6.32

#Rotatable Bonds: 3

Polar Surface Area: 110.13

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.64

CX Basic pKa:

CX LogP: 5.15

CX LogD: 2.46

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: 3.13

References

1. Csuk R, Siewert B, Dressel C, Schäfer R..  (2012)  Tormentic acid derivatives: synthesis and apoptotic activity.,  56  [PMID:22995818] [10.1016/j.ejmech.2012.08.032]

Source

Source(1):

• Scientific Literature