(E)-N-(6,7-Dihydro-4H-[1,3]dioxolo[4',5':7,8]isoquinolino-[3,2-a][1,3]dioxolo[4,5-g]isoquinolin-4-ylidene)pentanamide

ID: ALA4580134

PubChem CID: 155565669

Max Phase: Preclinical

Molecular Formula: C24H22N2O5

Molecular Weight: 418.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(=O)/N=c1\c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3

Standard InChI:  InChI=1S/C24H22N2O5/c1-2-3-4-21(27)25-24-22-15(5-6-18-23(22)31-13-28-18)9-17-16-11-20-19(29-12-30-20)10-14(16)7-8-26(17)24/h5-6,9-11H,2-4,7-8,12-13H2,1H3/b25-24+

Standard InChI Key:  HCFZHPQODZCSPZ-OCOZRVBESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4580134

   ---

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: 418.45

Molecular Weight (Monoisotopic): 418.1529

AlogP: 3.94

#Rotatable Bonds: 3

Polar Surface Area: 71.28

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: 0.06

References

1. Xie M, Zhang HJ, Deng AJ, Wu LQ, Zhang ZH, Li ZH, Wang WJ, Qin HL..  (2016)  Synthesis and Structure-Activity Relationships of N-Dihydrocoptisine-8-ylidene Aromatic Amines and N-Dihydrocoptisine-8-ylidene Aliphatic Amides as Antiulcerative Colitis Agents Targeting XBP1.,  79  (4): [PMID:26981782] [10.1021/acs.jnatprod.5b00807]

Source

Source(1):

• Scientific Literature