ID: ALA4519983

Max Phase: Preclinical

Molecular Formula: C22H18N2O5

Molecular Weight: 390.40

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H18N2O5/c1-2-19(25)23-22-20-13(3-4-16-21(20)29-11-26-16)7-15-14-9-18-17(27-10-28-18)8-12(14)5-6-24(15)22/h3-4,7-9H,2,5-6,10-11H2,1H3/b23-22+

Standard InChI Key:  PQASMRLZJSXMIA-GHVJWSGMSA-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: 390.40

Molecular Weight (Monoisotopic): 390.1216

AlogP: 3.16

#Rotatable Bonds: 1

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: 2.53

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: 0.11

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