Methyl1-((5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-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: ALA3589464

Chembl Id: CHEMBL3589464

PubChem CID: 122180888

Max Phase: Preclinical

Molecular Formula: C24H22N4O9

Molecular Weight: 510.46

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H22N4O9/c1-32-16-4-10(5-17(33-2)21(16)29)18-11-6-14-15(37-9-36-14)7-12(11)20(13-8-35-23(30)19(13)18)28-22(24(31)34-3)25-26-27-28/h4-7,13,18-20,29H,8-9H2,1-3H3/t13-,18+,19-,20+/m0/s1

Standard InChI Key:  KIINTYBQKBNEOK-LGWHJFRWSA-N

Alternative Forms

1. Parent:

   

   ALA3589464

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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: 510.46

Molecular Weight (Monoisotopic): 510.1387

AlogP: 1.44

#Rotatable Bonds: 5

Polar Surface Area: 153.35

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.33

CX Basic pKa: ┄

CX LogP: 1.53

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: 0.39

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