ID: ALA5200804

Max Phase: Preclinical

Molecular Formula: C29H36N2O12

Molecular Weight: 604.61

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]c2ccccc2c1[C@H](OC)C(=O)NC

Standard InChI:  InChI=1S/C29H36N2O12/c1-5-13-15(10-18(33)21-20(25(39-3)26(37)30-2)14-8-6-7-9-17(14)31-21)16(27(38)40-4)12-41-28(13)43-29-24(36)23(35)22(34)19(11-32)42-29/h5-9,12-13,15,19,22-25,28-29,31-32,34-36H,1,10-11H2,2-4H3,(H,30,37)/t13-,15+,19-,22-,23+,24-,25+,28+,29+/m1/s1

Standard InChI Key:  WJGZLZMGWNYJFB-LTVUNUHGSA-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: 604.61

Molecular Weight (Monoisotopic): 604.2268

AlogP: -0.18

#Rotatable Bonds: 11

Polar Surface Area: 206.10

Molecular Species: NEUTRAL

HBA: 12

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.72

CX Basic pKa:

CX LogP: -0.78

CX LogD: -0.78

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: 1.46

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