ID: ALA2089031

Max Phase: Preclinical

Molecular Formula: C33H51ClO6

Molecular Weight: 579.22

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C33H51ClO6/c1-19-11-14-33(27(37)39-8)16-15-30(5)20(25(33)32(19,7)38)9-10-23-29(4)17-21(35)26(40-24(36)18-34)28(2,3)22(29)12-13-31(23,30)6/h9,19,21-23,25-26,35,38H,10-18H2,1-8H3/t19-,21-,22+,23-,25-,26+,29+,30-,31-,32-,33+/m1/s1

Standard InChI Key:  KMGJTAFBKQYXGP-ATVXGRNTSA-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: 579.22

Molecular Weight (Monoisotopic): 578.3374

AlogP: 6.05

#Rotatable Bonds: 3

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.97

CX Basic pKa:

CX LogP: 5.39

CX LogD: 5.39

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 3.06

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