ID: ALA4590317

Max Phase: Preclinical

Molecular Formula: C21H16N2O5

Molecular Weight: 376.37

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C21H16N2O5/c1-11(24)22-21-19-13(2-3-16-20(19)28-10-25-16)6-15-14-8-18-17(26-9-27-18)7-12(14)4-5-23(15)21/h2-3,6-8H,4-5,9-10H2,1H3/b22-21+

Standard InChI Key:  VKEHYWQLTWLKGC-QURGRASLSA-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: 376.37

Molecular Weight (Monoisotopic): 376.1059

AlogP: 2.77

#Rotatable Bonds: 0

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: 1.83

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: 0.21

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