(3S,5S,8R,9S,10S,13S,14S)-17-(isoquinolin-7-yl)-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

ID: ALA4793909

PubChem CID: 44185512

Max Phase: Preclinical

Molecular Formula: C30H40N2

Molecular Weight: 428.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4ccc5ccncc5c4)=CC[C@@H]32)C1

Standard InChI:  InChI=1S/C30H40N2/c1-29-14-11-24(32(3)4)18-23(29)7-8-25-27-10-9-26(30(27,2)15-12-28(25)29)21-6-5-20-13-16-31-19-22(20)17-21/h5-6,9,13,16-17,19,23-25,27-28H,7-8,10-12,14-15,18H2,1-4H3/t23-,24-,25-,27-,28-,29-,30+/m0/s1

Standard InChI Key:  OMXPPLKRCNPLSE-OTFSTGPRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4793909

   (3S,5S,8R,9S,10S,13S,14S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine

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: 428.66

Molecular Weight (Monoisotopic): 428.3191

AlogP: 7.20

#Rotatable Bonds: 2

Polar Surface Area: 16.13

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 6.07

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: 1.48

References

1.  (2019)  Cyclin-dependent kinase inhibitors and methods of use, 

Source

Source(1):

• Patent Bioactivity Data