Schwarzinicine B

ID: ALA4584880

PubChem CID: 155561872

Max Phase: Preclinical

Molecular Formula: C31H41NO6

Molecular Weight: 523.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CCC(Cc2ccc(OC)c(OC)c2)N(C)CCc2ccc(OC)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C31H41NO6/c1-32(17-16-23-10-14-27(34-3)30(20-23)37-6)25(18-24-11-15-28(35-4)31(21-24)38-7)12-8-22-9-13-26(33-2)29(19-22)36-5/h9-11,13-15,19-21,25H,8,12,16-18H2,1-7H3

Standard InChI Key:  CSPQUCNKCHGDKG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4584880

   ---

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

Calculated Properties

Molecular Weight: 523.67

Molecular Weight (Monoisotopic): 523.2934

AlogP: 5.46

#Rotatable Bonds: 15

Polar Surface Area: 58.62

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.24

CX LogP: 5.79

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -0.08

References

1. Krishnan P, Lee FK, Yap VA, Low YY, Kam TS, Yong KT, Ting KN, Lim KH..  (2020)  Schwarzinicines A-G, 1,4-Diarylbutanoid-Phenethylamine Conjugates from the Leaves of Ficus schwarzii.,  83  (1): [PMID:31935094] [10.1021/acs.jnatprod.9b01160]

Source

Source(1):

• Scientific Literature