7-O-(4-Chlorobutanoate)-fangchinolin

ID: ALA4741612

PubChem CID: 162646069

Max Phase: Preclinical

Molecular Formula: C41H45ClN2O7

Molecular Weight: 713.27

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C41H45ClN2O7/c1-43-17-14-27-22-34(47-4)36-24-30(27)31(43)19-25-8-11-29(12-9-25)49-35-21-26(10-13-33(35)46-3)20-32-39-28(15-18-44(32)2)23-37(48-5)40(41(39)50-36)51-38(45)7-6-16-42/h8-13,21-24,31-32H,6-7,14-20H2,1-5H3/t31-,32-/m0/s1

Standard InChI Key:  NEDOSPHYSFYVNC-ACHIHNKUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741612

   ---

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: 713.27

Molecular Weight (Monoisotopic): 712.2915

AlogP: 8.08

#Rotatable Bonds: 7

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: 7.31

CX LogD: 6.09

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.11

Np Likeness Score: 1.41

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