(5R,5aR,8aS,9S)-9-(5-Tosyl-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: ALA3589458

Chembl Id: CHEMBL3589458

PubChem CID: 122180882

Max Phase: Preclinical

Molecular Formula: C30H28N4O9S

Molecular Weight: 620.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc([C@@H]2c3cc4c(cc3[C@@H](n3nnnc3S(=O)(=O)c3ccc(C)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

Standard InChI:  InChI=1S/C30H28N4O9S/c1-15-5-7-17(8-6-15)44(36,37)30-31-32-33-34(30)27-19-12-22-21(42-14-43-22)11-18(19)25(26-20(27)13-41-29(26)35)16-9-23(38-2)28(40-4)24(10-16)39-3/h5-12,20,25-27H,13-14H2,1-4H3/t20-,25+,26-,27+/m0/s1

Standard InChI Key:  DQZPSZCHGUGFCS-ULBKPHCJSA-N

Alternative Forms

1. Parent:

   

   ALA3589458

   ---

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: 620.64

Molecular Weight (Monoisotopic): 620.1577

AlogP: 3.09

#Rotatable Bonds: 7

Polar Surface Area: 150.19

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: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -0.08

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