ID: ALA4205236

Max Phase: Preclinical

Molecular Formula: C38H47NO18

Molecular Weight: 805.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O

Standard InChI:  InChI=1S/C38H47NO18/c1-16-17(2)33(46)56-30-28(52-20(5)42)32(55-23(8)45)37(15-49-18(3)40)31(54-22(7)44)27(51-19(4)41)25-29(53-21(6)43)38(37,36(30,10)48)57-35(25,9)14-50-34(47)24-12-11-13-39-26(16)24/h11-13,16-17,25,27-32,48H,14-15H2,1-10H3/t16-,17-,25+,27+,28-,29+,30-,31+,32-,35-,36-,37-,38-/m0/s1

Standard InChI Key:  PBFGAFDJVQAMRS-MNPNNVDDSA-N

Molecule Features

Natural Product: Yes

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: 805.78

Molecular Weight (Monoisotopic): 805.2793

AlogP: 1.03

#Rotatable Bonds: 7

Polar Surface Area: 252.75

Molecular Species: NEUTRAL

HBA: 19

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.74

CX Basic pKa: 3.61

CX LogP: -0.24

CX LogD: -0.24

Aromatic Rings: 1

Heavy Atoms: 57

QED Weighted: 0.30

Np Likeness Score: 1.80

References

1. Wang L, Hai Y, An L, Chen J, Liang R, He X..  (2017)  Rapid screening the potential mechanism-based inhibitors of CYP3A4 from Tripterygium wilfordi based on computer approaches combined with in vitro bioassay.,  25  (10): [PMID:28372934] [10.1016/j.bmc.2017.03.037]

Source

Source(1):

• Scientific Literature