(8S,9S,11S,13S,14S,17S)-17-(hex-1-ynyl)-11,17-dihydroxy-13-methyl-N-(2-methylpyridin-3-yl)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide

ID: ALA3937005

Chembl Id: CHEMBL3937005

PubChem CID: 134149674

Max Phase: Preclinical

Molecular Formula: C31H38N2O3

Molecular Weight: 486.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C

Standard InChI:  InChI=1S/C31H38N2O3/c1-4-5-6-7-15-31(36)16-14-25-24-13-10-21-18-22(29(35)33-26-9-8-17-32-20(26)2)11-12-23(21)28(24)27(34)19-30(25,31)3/h8-9,11-12,17-18,24-25,27-28,34,36H,4-6,10,13-14,16,19H2,1-3H3,(H,33,35)/t24-,25-,27-,28+,30-,31-/m0/s1

Standard InChI Key:  JWRWPJROUOTULB-HIBPFCMCSA-N

Alternative Forms

1. Parent:

   

   ALA3937005

   ---

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: 486.66

Molecular Weight (Monoisotopic): 486.2882

AlogP: 5.39

#Rotatable Bonds: 4

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.85

CX Basic pKa: 5.20

CX LogP: 5.07

CX LogD: 5.07

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: 0.65

References

1. Jin Z, Lin H, Srinivasan S, Nwachukwu JC, Bruno N, Griffin PR, Nettles KW, Kamenecka TM..  (2017)  Synthesis of novel steroidal agonists, partial agonists, and antagonists for the glucocorticoid receptor.,  27  (2): [PMID:27919657] [10.1016/j.bmcl.2016.11.007]

Source

Source(1):

• Scientific Literature