ID: ALA4521568

Max Phase: Preclinical

Molecular Formula: C26H20N2O5

Molecular Weight: 440.46

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1

Standard InChI:  InChI=1S/C26H20N2O5/c1-29-18-5-3-17(4-6-18)27-26-24-16(2-7-21-25(24)33-14-30-21)10-20-19-12-23-22(31-13-32-23)11-15(19)8-9-28(20)26/h2-7,10-12H,8-9,13-14H2,1H3/b27-26-

Standard InChI Key:  YDXOIOVNSAFQQF-RQZHXJHFSA-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: 440.46

Molecular Weight (Monoisotopic): 440.1372

AlogP: 4.56

#Rotatable Bonds: 2

Polar Surface Area: 63.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.00

CX LogP: 4.19

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

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