ID: ALA4546832

Max Phase: Preclinical

Molecular Formula: C25H24N2O5

Molecular Weight: 432.48

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C25H24N2O5/c1-2-3-4-5-22(28)26-25-23-16(6-7-19-24(23)32-14-29-19)10-18-17-12-21-20(30-13-31-21)11-15(17)8-9-27(18)25/h6-7,10-12H,2-5,8-9,13-14H2,1H3/b26-25+

Standard InChI Key:  QWXMYTPMMNIZEO-OCEACIFDSA-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: 432.48

Molecular Weight (Monoisotopic): 432.1685

AlogP: 4.33

#Rotatable Bonds: 4

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: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: 0.12

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