7-O-(2,4-DichlorobenzoyI)-fangchinoline

ID: ALA4743848

PubChem CID: 162645575

Max Phase: Preclinical

Molecular Formula: C44H42Cl2N2O7

Molecular Weight: 781.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3ccc(Cl)cc3Cl)c(OC)cc3c1[C@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C44H42Cl2N2O7/c1-47-16-14-27-21-37(51-4)39-24-32(27)34(47)18-25-6-10-30(11-7-25)53-38-20-26(8-13-36(38)50-3)19-35-41-28(15-17-48(35)2)22-40(52-5)42(43(41)54-39)55-44(49)31-12-9-29(45)23-33(31)46/h6-13,20-24,34-35H,14-19H2,1-5H3/t34-,35-/m0/s1

Standard InChI Key:  CLEGOOMKDQAGKA-PXLJZGITSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743848

   ---

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: 781.73

Molecular Weight (Monoisotopic): 780.2369

AlogP: 9.68

#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: 8.26

CX LogP: 9.51

CX LogD: 8.29

Aromatic Rings: 5

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: 1.04

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