3-(7'-[1-(4-chlorophenyl)-5-tetrazolylthio]heptyloxy)-estra-1,3,5(10)-triene-17-one

ID: ALA388200

PubChem CID: 44424945

Max Phase: Preclinical

Molecular Formula: C32H39ClN4O2S

Molecular Weight: 579.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CC[C@@H]3c4ccc(OCCCCCCCSc5nnnn5-c5ccc(Cl)cc5)cc4CC[C@H]3[C@@H]1CCC2=O

Standard InChI:  InChI=1S/C32H39ClN4O2S/c1-32-18-17-27-26-14-12-25(21-22(26)7-13-28(27)29(32)15-16-30(32)38)39-19-5-3-2-4-6-20-40-31-34-35-36-37(31)24-10-8-23(33)9-11-24/h8-12,14,21,27-29H,2-7,13,15-20H2,1H3/t27-,28-,29+,32+/m1/s1

Standard InChI Key:  VNXVWMNMWYOFGF-LEWVKQBFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA388200

   (8R,9S,13S,14S)-3-[7-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylheptoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

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: 579.21

Molecular Weight (Monoisotopic): 578.2482

AlogP: 7.86

#Rotatable Bonds: 11

Polar Surface Area: 69.90

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.02

CX LogD: 9.02

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.51

References

1. Adamec J, Beckert R, Weiss D, Klimesová V, Waisser K, Möllmann U, Kaustová J, Buchta V..  (2007)  Hybrid molecules of estrone: new compounds with potential antibacterial, antifungal, and antiproliferative activities.,  15  (8): [PMID:17321746] [10.1016/j.bmc.2007.02.021]

2. Gao C, Chang L, Xu Z, Yan XF, Ding C, Zhao F, Wu X, Feng LS..  (2019)  Recent advances of tetrazole derivatives as potential anti-tubercular and anti-malarial agents.,  163  [PMID:30530192] [10.1016/j.ejmech.2018.12.001]

Source

Source(1):

• Scientific Literature