ID: ALA4215877

Max Phase: Preclinical

Molecular Formula: C41H47NO19

Molecular Weight: 857.81

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)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)[C@]4(C)O

Standard InChI:  InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1

Standard InChI Key:  QFIYSPKZWOALMZ-IAVRGAQESA-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: 857.81

Molecular Weight (Monoisotopic): 857.2742

AlogP: 1.75

#Rotatable Bonds: 8

Polar Surface Area: 265.89

Molecular Species: NEUTRAL

HBA: 20

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.74

CX Basic pKa: 3.72

CX LogP: 0.85

CX LogD: 0.85

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.29

Np Likeness Score: 1.77

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