2',4'-Di-O-(Z-p-coumaroyl)afzelin

ID: ALA4167976

Chembl Id: CHEMBL4167976

Cas Number: 205534-17-4

PubChem CID: 49822436

Max Phase: Preclinical

Molecular Formula: C39H32O14

Molecular Weight: 724.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)/C=C\c2ccc(O)cc2)[C@H](O)[C@H]1OC(=O)/C=C\c1ccc(O)cc1

Standard InChI:  InChI=1S/C39H32O14/c1-20-35(51-30(45)16-6-21-2-10-24(40)11-3-21)34(48)38(52-31(46)17-7-22-4-12-25(41)13-5-22)39(49-20)53-37-33(47)32-28(44)18-27(43)19-29(32)50-36(37)23-8-14-26(42)15-9-23/h2-20,34-35,38-44,48H,1H3/b16-6-,17-7-/t20-,34+,35-,38+,39-/m0/s1

Standard InChI Key:  KMOHJUXDKSMQOG-CPUVFPGGSA-N

Alternative Forms

1. Parent:

   

   ALA4167976

   2'',4''-Di-O-(Z-p-coumaroyl)afzelin

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

Calculated Properties

Molecular Weight: 724.67

Molecular Weight (Monoisotopic): 724.1792

AlogP: 4.72

#Rotatable Bonds: 9

Polar Surface Area: 222.65

Molecular Species: ACID

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.37

CX Basic pKa: ┄

CX LogP: 6.67

CX LogD: 5.50

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.09

Np Likeness Score: 1.40

References

1. Niu W, Wu P, Chen F, Wang J, Shang X, Xu C..  (2017)  Discovery of selective cystathionine β-synthase inhibitors by high-throughput screening with a fluorescent thiol probe.,  8  (1): [PMID:30108705] [10.1039/C6MD00493H]

Source

Source(1):

• Scientific Literature