ID: ALA4645333

Max Phase: Preclinical

Molecular Formula: C21H23NO5

Molecular Weight: 369.42

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2ccnc([C@@H](C)c3ccc(OC)c(OC)c3O)c2cc1OC

Standard InChI:  InChI=1S/C21H23NO5/c1-12(14-6-7-16(24-2)21(27-5)20(14)23)19-15-11-18(26-4)17(25-3)10-13(15)8-9-22-19/h6-12,23H,1-5H3/t12-/m0/s1

Standard InChI Key:  BYSHLXLOJYWNSC-LBPRGKRZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 369.42

Molecular Weight (Monoisotopic): 369.1576

AlogP: 4.13

#Rotatable Bonds: 6

Polar Surface Area: 70.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa: 5.79

CX LogP: 3.32

CX LogD: 3.31

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: 0.61

References

1. Wang LY, Qiu BL, Xia H, Xia GY, Xiao BB, Zhang JF, Zhong WC, Lin S..  (2020)  Yanhusanines A-F, Isoquinoline-Derived Alkaloid Enantiomers from Corydalis yanhusuo and Their Biological Activity.,  83  (2): [PMID:32058719] [10.1021/acs.jnatprod.9b01155]

Source

Source(1):

• Scientific Literature