(8S,9S,10R,13S,14S,17S)-N-tert-butyl-3-fluoro-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide

ID: ALA4535229

Chembl Id: CHEMBL4535229

PubChem CID: 155547708

Max Phase: Preclinical

Molecular Formula: C24H36FNO

Molecular Weight: 373.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(F)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C24H36FNO/c1-22(2,3)26-21(27)20-9-8-18-17-7-6-15-14-16(25)10-12-23(15,4)19(17)11-13-24(18,20)5/h6,14,17-20H,7-13H2,1-5H3,(H,26,27)/t17-,18-,19-,20+,23-,24-/m0/s1

Standard InChI Key:  PTVLPBXSTDPINX-ZEQQQVMLSA-N

Alternative Forms

1. Parent:

   

   ALA4535229

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 373.56

Molecular Weight (Monoisotopic): 373.2781

AlogP: 5.94

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.16

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: 1.50

References

1. Meanwell NA..  (2018)  Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design.,  61  (14): [PMID:29400967] [10.1021/acs.jmedchem.7b01788]

Source

Source(1):

• Scientific Literature