(5R,10S)-17-(2-Hydroxy-1-methyl-but-3-ynyl)-10-(S)-methyl-13-(R)-methyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

ID: ALA58087

Chembl Id: CHEMBL58087

PubChem CID: 44301374

Max Phase: Preclinical

Molecular Formula: C24H36O2

Molecular Weight: 356.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#C[C@H](O)C(C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C

Standard InChI:  InChI=1S/C24H36O2/c1-5-22(26)15(2)19-8-9-20-18-7-6-16-14-17(25)10-12-23(16,3)21(18)11-13-24(19,20)4/h1,6,15,17-22,25-26H,7-14H2,2-4H3/t15?,17-,18?,19?,20?,21?,22-,23-,24+/m0/s1

Standard InChI Key:  QJVNZKWVCLFJPI-RILGOXKMSA-N

Alternative Forms

1. Parent:

   

   ALA58087

   (3S,10R,13S)-17-[(3R)-3-hydroxypent-4-yn-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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: 356.55

Molecular Weight (Monoisotopic): 356.2715

AlogP: 4.56

#Rotatable Bonds: 2

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: 2.71

References

1. Mauvais A, Hetru C, Luu B.  (1993)  Synthesis of ecdysteroid inhibitors of ecdysone biosynthesis. Inhibition of the C-25 hydroxylation.,  3  (10): [10.1016/S0960-894X(01)80993-8]

Source

Source(1):

• Scientific Literature