Dodecanoic acid 1-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-1H-[1,2,3]triazol-4-ylmethyl ester

ID: ALA4752930

Chembl Id: CHEMBL4752930

PubChem CID: 75219466

Max Phase: Preclinical

Molecular Formula: C35H47N3O7

Molecular Weight: 621.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC(=O)OCc1cn(C2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1

Standard InChI:  InChI=1S/C35H47N3O7/c1-6-7-8-9-10-11-12-13-14-15-32(40)45-23-25-22-38(37-36-25)28-18-16-24-20-31(42-3)34(43-4)35(44-5)33(24)26-17-19-30(41-2)29(39)21-27(26)28/h17,19-22,28H,6-16,18,23H2,1-5H3

Standard InChI Key:  OUJVFVGMVFNZGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4752930

   [1-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)triazol-4-yl]methyl dodecanoate

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: 621.77

Molecular Weight (Monoisotopic): 621.3414

AlogP: 6.84

#Rotatable Bonds: 17

Polar Surface Area: 111.00

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.75

CX LogD: 6.75

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.12

Np Likeness Score: 0.18

References

1. Malik, M. Shaheer, Ahmed, Saleh A., Althagafi, Ismail I., Ansari, Mohammed Azam, Kamal, Ahmed.  (2020)  Application of triazoles as bioisosteres and linkers in the development of microtubule targeting agents,  11  (3): [PMID:33479639] [10.1039/c9md00458k]

Source

Source(1):

• Scientific Literature