ID: ALA4581287

Max Phase: Preclinical

Molecular Formula: C23H20N2O5

Molecular Weight: 404.42

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H20N2O5/c1-2-3-20(26)24-23-21-14(4-5-17-22(21)30-12-27-17)8-16-15-10-19-18(28-11-29-19)9-13(15)6-7-25(16)23/h4-5,8-10H,2-3,6-7,11-12H2,1H3/b24-23+

Standard InChI Key:  CHUPVYGJLRITLJ-WCWDXBQESA-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: 404.42

Molecular Weight (Monoisotopic): 404.1372

AlogP: 3.55

#Rotatable Bonds: 2

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: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: 0.09

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