ID: ALA4583139

Max Phase: Preclinical

Molecular Formula: C25H17BrN2O4

Molecular Weight: 489.33

Molecule Type: Unknown

Representations

Canonical SMILES:  Brc1ccc(/N=c2/c3c4c(ccc3cc3n2CCc2cc5c(cc2-3)OCO5)OCO4)cc1

Standard InChI:  InChI=1S/C25H17BrN2O4/c26-16-2-4-17(5-3-16)27-25-23-15(1-6-20-24(23)32-13-29-20)9-19-18-11-22-21(30-12-31-22)10-14(18)7-8-28(19)25/h1-6,9-11H,7-8,12-13H2/b27-25-

Standard InChI Key:  WHMZLYYHBAXRSE-RFBIWTDZSA-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: 489.33

Molecular Weight (Monoisotopic): 488.0372

AlogP: 5.32

#Rotatable Bonds: 1

Polar Surface Area: 54.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.28

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

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