ID: ALA5219581

Max Phase: Preclinical

Molecular Formula: C38H50N2O18

Molecular Weight: 822.81

Representations

Canonical SMILES:  C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21

Standard InChI:  InChI=1S/C38H50N2O18/c1-2-14-17-9-20-24-16(15-5-3-4-6-19(15)39-24)7-8-40(20)34(51)18(17)12-52-35(14)58-38-33(30(48)26(44)22(11-42)55-38)57-37-32(50)29(47)27(45)23(56-37)13-53-36-31(49)28(46)25(43)21(10-41)54-36/h2-6,12,14,17,20-23,25-33,35-39,41-50H,1,7-11,13H2/t14-,17+,20-,21-,22-,23-,25-,26-,27-,28+,29+,30+,31-,32-,33+,35+,36-,37+,38+/m1/s1

Standard InChI Key:  LYEUKQIFRCCXEF-OTJLNANMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 822.81

Molecular Weight (Monoisotopic): 822.3059

AlogP: -3.88

#Rotatable Bonds: 10

Polar Surface Area: 303.01

Molecular Species: NEUTRAL

HBA: 18

HBD: 11

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.85

CX Basic pKa: 0.05

CX LogP: -3.57

CX LogD: -3.57

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: 1.74

References

1. Qin N, Lu X, Liu Y, Qiao Y, Qu W, Feng F, Sun H..  (2021)  Recent research progress of Uncaria spp. based on alkaloids: phytochemistry, pharmacology and structural chemistry.,  210  [PMID:33148492] [10.1016/j.ejmech.2020.112960]

Source

Source(1):

• Scientific Literature