7-O-Cydopropyl-fangchinoline

ID: ALA4743937

PubChem CID: 117726781

Max Phase: Preclinical

Molecular Formula: C41H44N2O7

Molecular Weight: 676.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)C3CC3)c(OC)cc3c1[C@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C41H44N2O7/c1-42-16-14-27-21-34(46-4)36-23-30(27)31(42)18-24-6-11-29(12-7-24)48-35-20-25(8-13-33(35)45-3)19-32-38-28(15-17-43(32)2)22-37(47-5)39(40(38)49-36)50-41(44)26-9-10-26/h6-8,11-13,20-23,26,31-32H,9-10,14-19H2,1-5H3/t31-,32-/m0/s1

Standard InChI Key:  MFONXMOLTYNFML-ACHIHNKUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743937

   [(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-yl] cyclopropanecarboxylate

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: 676.81

Molecular Weight (Monoisotopic): 676.3149

AlogP: 7.47

#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: 7.02

CX LogD: 5.81

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.16

Np Likeness Score: 1.38

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