2-(4-((((E)-((6R,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-7,8-dihydrobenzo[30,4']cycloocta[10,2':4,5]benzo[1,2-d][1,3]dioxol-5(6H)-ylidene)amino)oxy)methyl)-1H-1,2,3-triazol-1-yl)-N-phenylacetamide)

ID: ALA4217893

PubChem CID: 145974996

Max Phase: Preclinical

Molecular Formula: C34H37N5O9

Molecular Weight: 659.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@@](C)(O)/C2=N/OCc1cn(CC(=O)Nc2ccccc2)nn1

Standard InChI:  InChI=1S/C34H37N5O9/c1-19-12-20-13-25-30(47-18-46-25)31(44-5)27(20)28-23(14-24(42-3)29(43-4)32(28)45-6)33(34(19,2)41)37-48-17-22-15-39(38-36-22)16-26(40)35-21-10-8-7-9-11-21/h7-11,13-15,19,41H,12,16-18H2,1-6H3,(H,35,40)/b37-33+/t19-,34+/m0/s1

Standard InChI Key:  JDUKKOIAOCOPBU-WYTSLIJBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217893

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 659.70

Molecular Weight (Monoisotopic): 659.2591

AlogP: 4.21

#Rotatable Bonds: 10

Polar Surface Area: 157.01

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.06

CX Basic pKa: 2.15

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: 0.06

References

1. Poornima B, Siva B, Venkanna A, Shankaraiah G, Jain N, Yadav DK, Misra S, Babu KS..  (2017)  Novel Gomisin B analogues as potential cytotoxic agents: Design, synthesis, biological evaluation and docking studies.,  139  [PMID:28818768] [10.1016/j.ejmech.2017.07.076]

Source

Source(1):

• Scientific Literature