ID: ALA4527744

Max Phase: Preclinical

Molecular Formula: C26H20N2O4

Molecular Weight: 424.46

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1

Standard InChI:  InChI=1S/C26H20N2O4/c1-15-2-5-18(6-3-15)27-26-24-17(4-7-21-25(24)32-14-29-21)10-20-19-12-23-22(30-13-31-23)11-16(19)8-9-28(20)26/h2-7,10-12H,8-9,13-14H2,1H3/b27-26-

Standard InChI Key:  PFVPNWLFFSBZHI-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: 424.46

Molecular Weight (Monoisotopic): 424.1423

AlogP: 4.86

#Rotatable Bonds: 1

Polar Surface Area: 54.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.92

CX LogP: 4.86

CX LogD: 4.84

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: 0.07

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