ID: ALA5090892

Max Phase: Preclinical

Molecular Formula: C35H38F6N2O5

Molecular Weight: 680.69

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C[C@]1(C)C[C@@H](OC(=O)c2ccc(C(F)(F)F)cn2)[C@@]2(C)C3C(=O)C(C)C[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cn1

Standard InChI:  InChI=1S/C35H38F6N2O5/c1-7-31(5)15-25(47-29(45)23-10-8-21(16-42-23)34(36,37)38)32(6)19(3)12-13-33(14-18(2)26(44)27(32)33)20(4)28(31)48-30(46)24-11-9-22(17-43-24)35(39,40)41/h7-11,16-20,25,27-28H,1,12-15H2,2-6H3/t18?,19-,20+,25-,27?,28+,31-,32+,33+/m1/s1

Standard InChI Key:  UPVULJNYOCJOFZ-MMTRCEFOSA-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: 680.69

Molecular Weight (Monoisotopic): 680.2685

AlogP: 8.15

#Rotatable Bonds: 5

Polar Surface Area: 95.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.33

CX LogP: 8.20

CX LogD: 8.20

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: 0.88

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