ID: ALA4543529

Max Phase: Preclinical

Molecular Formula: C27H28N2O5

Molecular Weight: 460.53

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C27H28N2O5/c1-2-3-4-5-6-7-24(30)28-27-25-18(8-9-21-26(25)34-16-31-21)12-20-19-14-23-22(32-15-33-23)13-17(19)10-11-29(20)27/h8-9,12-14H,2-7,10-11,15-16H2,1H3/b28-27+

Standard InChI Key:  VTTRQFSCZUXPGV-BYYHNAKLSA-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: 460.53

Molecular Weight (Monoisotopic): 460.1998

AlogP: 5.11

#Rotatable Bonds: 6

Polar Surface Area: 71.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.48

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