ID: ALA4281262

Max Phase: Preclinical

Molecular Formula: C18H21NO9

Molecular Weight: 395.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\CO)CO[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C18H21NO9/c19-7-10(5-6-20)8-27-18-16(24)15(23)14(22)13(28-18)9-26-17(25)11-1-3-12(21)4-2-11/h1-5,13-16,18,20-24H,6,8-9H2/b10-5+/t13-,14-,15+,16-,18-/m1/s1

Standard InChI Key:  BFPWXGLRLABHOJ-GABSDJRCSA-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: 395.36

Molecular Weight (Monoisotopic): 395.1216

AlogP: -1.18

#Rotatable Bonds: 7

Polar Surface Area: 169.70

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.50

CX Basic pKa:

CX LogP: -0.60

CX LogD: -0.63

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.28

Np Likeness Score: 1.57

References

1. Zhou B, Wang Y, Zhang C, Yang G, Zhang F, Yu B, Chai C, Cao Z..  (2018)  Ribemansides A and B, TRPC6 Inhibitors from Ribes manshuricum That Suppress TGF-β1-Induced Fibrogenesis in HK-2 Cells.,  81  (4): [PMID:29469570] [10.1021/acs.jnatprod.7b01037]

Source

Source(1):

• Scientific Literature