(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-3-(pyridin-2-ylmethylamino)tetradecahydro-1H-cyclopenta[a]phenanthren-7(2H)-one

ID: ALA2408682

PubChem CID: 73346018

Max Phase: Preclinical

Molecular Formula: C33H52N2O

Molecular Weight: 492.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](NCc5ccccn5)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C33H52N2O/c1-22(2)9-8-10-23(3)27-12-13-28-31-29(15-17-33(27,28)5)32(4)16-14-25(19-24(32)20-30(31)36)35-21-26-11-6-7-18-34-26/h6-7,11,18,22-25,27-29,31,35H,8-10,12-17,19-21H2,1-5H3/t23-,24-,25-,27-,28+,29+,31+,32+,33-/m1/s1

Standard InChI Key:  TVDCBIQEVXWKAB-HRFWAIIWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2408682

   (3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(pyridin-2-ylmethylamino)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-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: 492.79

Molecular Weight (Monoisotopic): 492.4080

AlogP: 7.84

#Rotatable Bonds: 8

Polar Surface Area: 41.99

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.94

CX LogP: 7.51

CX LogD: 5.96

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: 1.05

References

1. Kim HS, Jadhav JR, Jung SJ, Kwak JH..  (2013)  Synthesis and antimicrobial activity of imidazole and pyridine appended cholestane-based conjugates.,  23  (15): [PMID:23791571] [10.1016/j.bmcl.2013.05.098]

Source

Source(1):

• Scientific Literature