ID: ALA4858112

Max Phase: Preclinical

Molecular Formula: C30H40O8

Molecular Weight: 528.64

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)C1CC(C)=C(C)C(=O)O1

Standard InChI:  InChI=1S/C30H40O8/c1-17-15-24(38-25(33)18(17)2)27(5,34)30(36)14-13-29(35)22-10-9-20-7-6-8-23(32)26(20,4)21(22)11-12-28(29,30)16-37-19(3)31/h6,8-9,21-22,24,34-36H,7,10-16H2,1-5H3/t21-,22+,24?,26-,27-,28+,29+,30+/m0/s1

Standard InChI Key:  RGHQRULWHKEQHE-BZPYEZHVSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 528.64

Molecular Weight (Monoisotopic): 528.2723

AlogP: 3.09

#Rotatable Bonds: 4

Polar Surface Area: 130.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.68

CX Basic pKa:

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.37

Np Likeness Score: 3.29

References

1. Kithsiri Wijeratne EM, Xu YM, Liu MX, Inacio MC, Brooks AD, Tewary P, Sayers TJ, Gunatilaka AAL..  (2021)  Ring A/B-Modified 17β-Hydroxywithanolide Analogues as Antiproliferative Agents for Prostate Cancer and Potentiators of Immunotherapy for Renal Carcinoma and Melanoma.,  84  (12.0): [PMID:34851111] [10.1021/acs.jnatprod.1c00724]

Source

Source(1):

• Scientific Literature