ID: ALA4524202

Max Phase: Preclinical

Molecular Formula: C26H26N2O5

Molecular Weight: 446.50

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C26H26N2O5/c1-2-3-4-5-6-23(29)27-26-24-17(7-8-20-25(24)33-15-30-20)11-19-18-13-22-21(31-14-32-22)12-16(18)9-10-28(19)26/h7-8,11-13H,2-6,9-10,14-15H2,1H3/b27-26+

Standard InChI Key:  NELVRGDGNTVDEA-CYYJNZCTSA-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: 446.50

Molecular Weight (Monoisotopic): 446.1842

AlogP: 4.72

#Rotatable Bonds: 5

Polar Surface Area: 71.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: 0.15

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