ID: ALA3706714

Max Phase: Preclinical

Molecular Formula: C26H20FNO4

Molecular Weight: 429.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1cccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)c1

Standard InChI:  InChI=1S/C26H20FNO4/c27-17-3-1-2-15(8-17)9-20-18-4-5-22-26(32-14-29-22)21(18)12-28-7-6-16-10-23-24(31-13-30-23)11-19(16)25(20)28/h1-5,8,10-11H,6-7,9,12-14H2

Standard InChI Key:  QGKKTKUMZNRIND-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 429.45

Molecular Weight (Monoisotopic): 429.1376

AlogP: 4.77

#Rotatable Bonds: 2

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.67

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: 0.07

References

1. Zhang ZH, Zhang HJ, Deng AJ, Wang B, Li ZH, Liu Y, Wu LQ, Wang WJ, Qin HL..  (2015)  Synthesis and Structure-Activity Relationships of Quaternary Coptisine Derivatives as Potential Anti-ulcerative Colitis Agents.,  58  (18): [PMID:26321079] [10.1021/acs.jmedchem.5b00964]

Source

Source(1):

• Scientific Literature