ID: ALA5091982

Max Phase: Preclinical

Molecular Formula: C29H45BrO4

Molecular Weight: 537.58

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)CCCCCCCBr

Standard InChI:  InChI=1S/C29H45BrO4/c1-7-27(5)18-22(31)28(6)20(3)14-15-29(17-19(2)24(33)25(28)29)21(4)26(27)34-23(32)13-11-9-8-10-12-16-30/h7,20-22,25-26,31H,1-2,8-18H2,3-6H3/t20-,21+,22-,25+,26+,27-,28+,29+/m1/s1

Standard InChI Key:  FXQDMYFPCNIKTE-JRCAEBEASA-N

Molecule Features

Natural Product: No

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: 537.58

Molecular Weight (Monoisotopic): 536.2501

AlogP: 6.79

#Rotatable Bonds: 9

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: 1.95

References

1. Zhang K, Song W, Wei M, Sun Y, Wang N, Ma L, Yu X, Gao R, Wang R, Zhang Y, Zheng N, Li N, Mu L, Tang Z, Li X, Yang C, Yang G..  (2021)  A Novel Anticancer Stem Cell Compound Derived from Pleuromutilin Induced Necroptosis of Melanoma Cells.,  64  (21.0): [PMID:34704758] [10.1021/acs.jmedchem.1c01123]

Source

Source(1):

• Scientific Literature