7-O-(2-Bromoacetate)-fangchinoline

ID: ALA4744459

PubChem CID: 162648032

Max Phase: Preclinical

Molecular Formula: C39H41BrN2O7

Molecular Weight: 729.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)CBr)c(OC)cc3c1[C@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C39H41BrN2O7/c1-41-14-12-25-19-32(45-4)34-21-28(25)29(41)16-23-6-9-27(10-7-23)47-33-18-24(8-11-31(33)44-3)17-30-37-26(13-15-42(30)2)20-35(46-5)38(39(37)48-34)49-36(43)22-40/h6-11,18-21,29-30H,12-17,22H2,1-5H3/t29-,30-/m0/s1

Standard InChI Key:  LHBRIJICPFHQLR-KYJUHHDHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744459

   ---

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

Calculated Properties

Molecular Weight: 729.67

Molecular Weight (Monoisotopic): 728.2097

AlogP: 7.45

#Rotatable Bonds: 5

Polar Surface Area: 78.93

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.27

CX LogP: 6.97

CX LogD: 5.75

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.12

Np Likeness Score: 1.52

References

1. Yang J,Hu S,Wang C,Song J,Chen C,Fan Y,Ben-David Y,Pan W.  (2020)  Fangchinoline derivatives induce cell cycle arrest and apoptosis in human leukemia cell lines via suppression of the PI3K/AKT and MAPK signaling pathway.,  186  [PMID:31784186] [10.1016/j.ejmech.2019.111898]

Source

Source(1):

• Scientific Literature