ID: ALA5177999

Max Phase: Preclinical

Molecular Formula: C28H34N2O11

Molecular Weight: 574.58

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)OC=C(C(=O)OC)[C@H]1CC(=O)c1[nH]c2ccccc2c1CC(=O)NC

Standard InChI:  InChI=1S/C28H34N2O11/c1-4-13-15(9-19(32)22-16(10-21(33)29-2)14-7-5-6-8-18(14)30-22)17(26(37)38-3)12-39-27(13)41-28-25(36)24(35)23(34)20(11-31)40-28/h4-8,12-13,15,20,23-25,27-28,30-31,34-36H,1,9-11H2,2-3H3,(H,29,33)/t13-,15+,20-,23-,24+,25-,27+,28+/m1/s1

Standard InChI Key:  MQYTVGQFZUKBAG-LPPJHQBOSA-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: 574.58

Molecular Weight (Monoisotopic): 574.2163

AlogP: -0.32

#Rotatable Bonds: 10

Polar Surface Area: 196.87

Molecular Species: NEUTRAL

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.93

CX Basic pKa:

CX LogP: -0.70

CX LogD: -0.70

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.12

Np Likeness Score: 1.39

References

1. Shi BB, Ai HL, Duan KT, Feng T, Liu JK..  (2022)  Ophiorrhines F and G, Key Biogenetic Intermediates of Ophiorrhine Alkaloids from Ophiorrhiza japonica and Their Immunosuppressant Activities.,  85  (2.0): [PMID:35104138] [10.1021/acs.jnatprod.1c01085]

Source

Source(1):

• Scientific Literature