ID: ALA4788095

Max Phase: Preclinical

Molecular Formula: C36H45NO10

Molecular Weight: 651.75

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)O[C@H]1C=C([C@H](C)[C@H]2CC(C)=C(C)C(=O)O2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](OC(=O)/C=C/C(=O)N(C)C)C=CC(=O)[C@]35C)[C@]12O

Standard InChI:  InChI=1S/C36H45NO10/c1-18-15-25(45-32(42)19(18)2)20(3)23-16-28(44-21(4)38)35(43)24-17-29-36(47-29)27(46-31(41)12-11-30(40)37(7)8)10-9-26(39)34(36,6)22(24)13-14-33(23,35)5/h9-12,16,20,22,24-25,27-29,43H,13-15,17H2,1-8H3/b12-11+/t20-,22-,24+,25+,27-,28-,29+,33+,34-,35-,36+/m0/s1

Standard InChI Key:  ILXCSHOKVHNCKM-ZXWWJUNRSA-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: 651.75

Molecular Weight (Monoisotopic): 651.3043

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 149.04

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.99

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.15

Np Likeness Score: 2.62

References

1. Wang C,Li S,Zhao J,Yang H,Yin F,Ding M,Luo J,Wang X,Kong L.  (2020)  Design and SAR of Withangulatin A Analogues that Act as Covalent TrxR Inhibitors through the Michael Addition Reaction Showing Potential in Cancer Treatment.,  63  (19.0): [PMID:32886510] [10.1021/acs.jmedchem.0c01128]

Source

Source(1):

• Scientific Literature