[3H]-11beta-(4-Azido-2,3,5,6-tetrafluorobenzoyloxy)-3alpha-hydroxy-5alpha-pregnane-20-one

ID: ALA4168866

Chembl Id: CHEMBL4168866

PubChem CID: 145953019

Max Phase: Preclinical

Molecular Formula: C28H33F4N3O4

Molecular Weight: 551.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [3H][C@@H]1C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)c3c(F)c(F)c(N=[N+]=[N-])c(F)c3F)C[C@]2(C)[C@@]1([3H])C(C)=O

Standard InChI:  InChI=1S/C28H33F4N3O4/c1-12(36)16-6-7-17-15-5-4-13-10-14(37)8-9-27(13,2)20(15)18(11-28(16,17)3)39-26(38)19-21(29)23(31)25(34-35-33)24(32)22(19)30/h13-18,20,37H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,18-,20+,27-,28+/m0/s1/i6T,16T/t6-,13+,14-,15+,16-,17+,18+,20-,27+,28-/m1

Standard InChI Key:  AWNCAUIWMWPQMB-ZSFGUGDWSA-N

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: 551.58

Molecular Weight (Monoisotopic): 551.2407

AlogP: 6.93

#Rotatable Bonds: 4

Polar Surface Area: 112.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.16

CX LogD: 6.05

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: 1.57

References

1. Savechenkov PY, Chiara DC, Desai R, Stern AT, Zhou X, Ziemba AM, Szabo AL, Zhang Y, Cohen JB, Forman SA, Miller KW, Bruzik KS..  (2017)  Synthesis and pharmacological evaluation of neurosteroid photoaffinity ligands.,  136  [PMID:28505538] [10.1016/j.ejmech.2017.04.043]

Source

Source(1):

• Scientific Literature