(3S,20S)-20-[(3-Dimethylamino-propylamino)-methyl]-pregn-7-en-3-ol

ID: ALA595930

PubChem CID: 46225912

Max Phase: Preclinical

Molecular Formula: C27H48N2O

Molecular Weight: 416.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CNCCCN(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C27H48N2O/c1-19(18-28-15-6-16-29(4)5)23-9-10-24-22-8-7-20-17-21(30)11-13-26(20,2)25(22)12-14-27(23,24)3/h8,19-21,23-25,28,30H,6-7,9-18H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1

Standard InChI Key:  BGCFYQRXGUZBNZ-SKCNUYALSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA595930

   (3S,5S,9R,10S,13R,14R,17R)-17-[(2S)-1-[3-(dimethylamino)propylamino]propan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-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: 416.69

Molecular Weight (Monoisotopic): 416.3767

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 35.50

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.58

CX LogP: 4.09

CX LogD: 0.64

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: 1.87

References

1. Renard D, Perruchon J, Giera M, Müller J, Bracher F..  (2009)  Side chain azasteroids and thiasteroids as sterol methyltransferase inhibitors in ergosterol biosynthesis.,  17  (23): [PMID:19833521] [10.1016/j.bmc.2009.09.037]

Source

Source(1):

• Scientific Literature