ID: ALA4250370

Max Phase: Preclinical

Molecular Formula: C23H26N2O6

Molecular Weight: 426.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)N1c2c(OC)cccc2[C@@]23[C@H]4CN5CCC[C@@](CC[C@]12C(=O)O)(CC4=O)[C@H]53

Standard InChI:  InChI=1S/C23H26N2O6/c1-30-16-6-3-5-13-17(16)25(20(29)31-2)22(19(27)28)9-8-21-7-4-10-24-12-14(15(26)11-21)23(13,22)18(21)24/h3,5-6,14,18H,4,7-12H2,1-2H3,(H,27,28)/t14-,18-,21+,22+,23-/m0/s1

Standard InChI Key:  CYMUTCRYSHBLAO-FWNJRAMBSA-N

Molecule Features

Natural Product: No

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: 426.47

Molecular Weight (Monoisotopic): 426.1791

AlogP: 2.19

#Rotatable Bonds: 2

Polar Surface Area: 96.38

Molecular Species: ZWITTERION

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.23

CX Basic pKa: 8.93

CX LogP: -1.01

CX LogD: -1.02

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.77

Np Likeness Score: 1.78

References

1. Zeng T, Wu XY, Yang SX, Lai WC, Shi SD, Zou Q, Liu Y, Li LM..  (2017)  Monoterpenoid Indole Alkaloids from Kopsia officinalis and the Immunosuppressive Activity of Rhazinilam.,  80  (4): [PMID:28218521] [10.1021/acs.jnatprod.6b00697]

Source

Source(1):

• Scientific Literature