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

ID: ALA4740816

PubChem CID: 162644620

Max Phase: Preclinical

Molecular Formula: C29H34N2O5

Molecular Weight: 490.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(c4ccc(OCCOC(=O)[C@@H]5CCCN5)cc4c2cc1OC)CN1CCC[C@@H]1C3

Standard InChI:  InChI=1S/C29H34N2O5/c1-33-27-15-23-21-13-18-5-4-10-31(18)17-25(21)20-8-7-19(14-22(20)24(23)16-28(27)34-2)35-11-12-36-29(32)26-6-3-9-30-26/h7-8,14-16,18,26,30H,3-6,9-13,17H2,1-2H3/t18-,26+/m1/s1

Standard InChI Key:  AOHVOLGPYVBZFU-DWXRJYCRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740816

   ---

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: 490.60

Molecular Weight (Monoisotopic): 490.2468

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 69.26

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.05

CX LogP: 3.80

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: 0.21

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