Octadec-9-enoic 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: ALA4744576

Chembl Id: CHEMBL4744576

PubChem CID: 162648957

Max Phase: Preclinical

Molecular Formula: C41H57N3O7

Molecular Weight: 703.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)OCc1cn(C2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc32)nn1

Standard InChI:  InChI=1S/C41H57N3O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(46)51-29-31-28-44(43-42-31)34-24-22-30-26-37(48-3)40(49-4)41(50-5)39(30)32-23-25-36(47-2)35(45)27-33(32)34/h13-14,23,25-28,34H,6-12,15-22,24,29H2,1-5H3/b14-13-

Standard InChI Key:  GXMKZLUJNQZCCC-YPKPFQOOSA-N

Alternative Forms

1. Parent:

   

   ALA4744576

   ---

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: 703.92

Molecular Weight (Monoisotopic): 703.4197

AlogP: 8.96

#Rotatable Bonds: 22

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: 9.05

CX LogD: 9.05

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.06

Np Likeness Score: 0.36

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