ID: ALA4545540

Max Phase: Preclinical

Molecular Formula: C25H18N2O4

Molecular Weight: 410.43

Molecule Type: Unknown

Representations

Canonical SMILES:  c1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1

Standard InChI:  InChI=1S/C25H18N2O4/c1-2-4-17(5-3-1)26-25-23-16(6-7-20-24(23)31-14-28-20)10-19-18-12-22-21(29-13-30-22)11-15(18)8-9-27(19)25/h1-7,10-12H,8-9,13-14H2/b26-25-

Standard InChI Key:  KSUJREBEWPQMJR-QPLCGJKRSA-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: 410.43

Molecular Weight (Monoisotopic): 410.1267

AlogP: 4.55

#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: 5.46

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: 0.17

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