(R)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrodibenzo[f,h]pyrrolo[1,2-b]isoquinolin-6-yl nicotinate

ID: ALA4740398

PubChem CID: 162645208

Max Phase: Preclinical

Molecular Formula: C28H26N2O4

Molecular Weight: 454.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(c4ccc(OC(=O)c5cccnc5)cc4c2cc1OC)CN1CCC[C@@H]1C3

Standard InChI:  InChI=1S/C28H26N2O4/c1-32-26-13-23-21-11-18-6-4-10-30(18)16-25(21)20-8-7-19(12-22(20)24(23)14-27(26)33-2)34-28(31)17-5-3-9-29-15-17/h3,5,7-9,12-15,18H,4,6,10-11,16H2,1-2H3/t18-/m1/s1

Standard InChI Key:  XWCYXOGNXFDUKF-GOSISDBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740398

   ---

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: 454.53

Molecular Weight (Monoisotopic): 454.1893

AlogP: 5.14

#Rotatable Bonds: 4

Polar Surface Area: 60.89

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.99

CX LogP: 4.53

CX LogD: 2.94

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 0.08

References

1. Han G,Qing L,Wu M,Wang Y,Liu Y,Liu X,Wang Z,Ding J,Meng LH,Wang Q.  (2019)  Design, synthesis, and biological activity evaluation of (-)-6-O-desmethylantofine analogues as potent anti-cancer agents.,  27  (14.0): [PMID:31171403] [10.1016/j.bmc.2019.05.030]

Source

Source(1):

• Scientific Literature