(6R,7S,E)-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)-one O-((1-(2-methoxyphenyl)-1H-1,2,3-triazol-4-yl)methyl)oxime)

ID: ALA4214424

PubChem CID: 145974362

Max Phase: Preclinical

Molecular Formula: C33H36N4O9

Molecular Weight: 632.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(-n2cc(CO/N=C3\c4cc(OC)c(OC)c(OC)c4-c4c(cc5c(c4OC)OCO5)C[C@H](C)[C@@]3(C)O)nn2)c1

Standard InChI:  InChI=1S/C33H36N4O9/c1-18-11-19-12-25-29(45-17-44-25)30(42-6)26(19)27-23(14-24(40-4)28(41-5)31(27)43-7)32(33(18,2)38)35-46-16-20-15-37(36-34-20)21-9-8-10-22(13-21)39-3/h8-10,12-15,18,38H,11,16-17H2,1-7H3/b35-32+/t18-,33+/m0/s1

Standard InChI Key:  CXMNMJVXOQNEQL-VZUODWSLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4214424

   ---

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: 632.67

Molecular Weight (Monoisotopic): 632.2482

AlogP: 4.57

#Rotatable Bonds: 9

Polar Surface Area: 137.14

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.47

CX Basic pKa: 2.20

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: 0.25

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