Ethyl 1-((5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl)-1H-tetrazole-5-carboxylate

ID: ALA3589460

Chembl Id: CHEMBL3589460

PubChem CID: 122180884

Max Phase: Preclinical

Molecular Formula: C26H26N4O9

Molecular Weight: 538.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nnnn1[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3

Standard InChI:  InChI=1S/C26H26N4O9/c1-5-36-26(32)24-27-28-29-30(24)22-14-9-17-16(38-11-39-17)8-13(14)20(21-15(22)10-37-25(21)31)12-6-18(33-2)23(35-4)19(7-12)34-3/h6-9,15,20-22H,5,10-11H2,1-4H3/t15-,20+,21-,22+/m0/s1

Standard InChI Key:  ODEMIHOJUANVFE-QWIYEXKTSA-N

Alternative Forms

1. Parent:

   

   ALA3589460

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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: 538.51

Molecular Weight (Monoisotopic): 538.1700

AlogP: 2.13

#Rotatable Bonds: 7

Polar Surface Area: 142.35

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.41

Np Likeness Score: 0.21

References

1. Hyder I, Yedlapudi D, Kalivendi SV, Khazir J, Ismail T, Nalla N, Miryala S, Sampath Kumar HM..  (2015)  Synthesis and Biological evaluation of novel 4β-[(5-substituted)-1,2,3,4-tetrazolyl] podophyllotoxins as anticancer compounds.,  25  (14): [PMID:26022842] [10.1016/j.bmcl.2015.04.053]

Source

Source(1):

• Scientific Literature