Benzyl 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: ALA3589462

Chembl Id: CHEMBL3589462

PubChem CID: 122180886

Max Phase: Preclinical

Molecular Formula: C31H28N4O9

Molecular Weight: 600.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3C(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H28N4O9/c1-38-23-9-17(10-24(39-2)28(23)40-3)25-18-11-21-22(44-15-43-21)12-19(18)27(20-14-42-30(36)26(20)25)35-29(32-33-34-35)31(37)41-13-16-7-5-4-6-8-16/h4-12,20,25-27H,13-15H2,1-3H3/t20-,25+,26-,27+/m0/s1

Standard InChI Key:  ZFLKFBUHBALVCX-ULBKPHCJSA-N

Alternative Forms

1. Parent:

   

   ALA3589462

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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: 600.58

Molecular Weight (Monoisotopic): 600.1856

AlogP: 3.31

#Rotatable Bonds: 8

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: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: 0.15

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