ethyl 2-(7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-2H-benzo[e]indazol-2-yl)acetate

ID: ALA4562815

PubChem CID: 155559919

Max Phase: Preclinical

Molecular Formula: C25H28N2O6

Molecular Weight: 452.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cn1nc2c(c1-c1cc(OC)c(OC)c(OC)c1)-c1ccc(OC)cc1CC2

Standard InChI:  InChI=1S/C25H28N2O6/c1-6-33-22(28)14-27-24(16-12-20(30-3)25(32-5)21(13-16)31-4)23-18-9-8-17(29-2)11-15(18)7-10-19(23)26-27/h8-9,11-13H,6-7,10,14H2,1-5H3

Standard InChI Key:  LFVCDCCUKKNKSU-UHFFFAOYSA-N

Molfile:  

 
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   19.3647  -18.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0746  -13.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4562815

   ---

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: 452.51

Molecular Weight (Monoisotopic): 452.1947

AlogP: 3.91

#Rotatable Bonds: 8

Polar Surface Area: 81.04

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.79

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -0.32

References

1. Jiang J, Zhang Q, Guo J, Fang S, Zhou R, Zhu J, Chen X, Zhou Y, Zheng C..  (2019)  Synthesis and biological evaluation of 7-methoxy-1-(3,4,5-trimethoxyphenyl)-4,5-dihydro-2H-benzo[e]indazoles as new colchicine site inhibitors.,  29  (18): [PMID:31362922] [10.1016/j.bmcl.2019.07.042]

Source

Source(1):

• Scientific Literature