(5R,5aR,8aS,9S)-9-(5-Benzoyl-1H-tetrazol-1-yl)-5-(3,4,5-trimethoxyphenyl)-5,5a,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one

ID: ALA3589461

Chembl Id: CHEMBL3589461

PubChem CID: 122180885

Max Phase: Preclinical

Molecular Formula: C30H26N4O8

Molecular Weight: 570.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3C(=O)c3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H26N4O8/c1-37-22-9-16(10-23(38-2)28(22)39-3)24-17-11-20-21(42-14-41-20)12-18(17)26(19-13-40-30(36)25(19)24)34-29(31-32-33-34)27(35)15-7-5-4-6-8-15/h4-12,19,24-26H,13-14H2,1-3H3/t19-,24+,25-,26+/m0/s1

Standard InChI Key:  IJJXFLVKFFZDHH-QNMIOERPSA-N

Alternative Forms

1. Parent:

   

   ALA3589461

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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: 570.56

Molecular Weight (Monoisotopic): 570.1751

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 133.12

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

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