7-O-(3-Chloropropanoate)-fangchinoline

ID: ALA4764451

PubChem CID: 162660935

Max Phase: Preclinical

Molecular Formula: C40H43ClN2O7

Molecular Weight: 699.24

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C40H43ClN2O7/c1-42-16-13-26-21-33(46-4)35-23-29(26)30(42)18-24-6-9-28(10-7-24)48-34-20-25(8-11-32(34)45-3)19-31-38-27(14-17-43(31)2)22-36(47-5)39(40(38)49-35)50-37(44)12-15-41/h6-11,20-23,30-31H,12-19H2,1-5H3/t30-,31-/m0/s1

Standard InChI Key:  OKQZUCALRIRPSW-CONSDPRKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764451

   ---

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: 699.24

Molecular Weight (Monoisotopic): 698.2759

AlogP: 7.69

#Rotatable Bonds: 6

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: 7.02

CX LogD: 5.80

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 1.44

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