3-(((3R,5R,8S,9S,10S,13S,14S)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-3-yl)amino)-3-oxopropanoic acid

ID: ALA5290461

Max Phase: Preclinical

Molecular Formula: C22H35NO3

Molecular Weight: 361.53

Names and Identifiers

Canonical SMILES:  C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](NC(=O)CC(=O)O)CC[C@]3(C)[C@H]1CC2

Standard InChI:  InChI=1S/C22H35NO3/c1-21-9-3-4-17(21)16-6-5-14-12-15(23-19(24)13-20(25)26)7-11-22(14,2)18(16)8-10-21/h14-18H,3-13H2,1-2H3,(H,23,24)(H,25,26)/t14-,15-,16+,17+,18+,21+,22+/m1/s1

Standard InChI Key:  LNUCVTUWNZTMLA-DMNIQJBYSA-N

Molfile:  

 
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    1.4760   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5290461

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.53

Molecular Weight (Monoisotopic): 361.2617

AlogP: 4.38

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.13

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 0.96

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: 1.69

References

1. Blanco MJ, La D, Coughlin Q, Newman CA, Griffin AM, Harrison BL, Salituro FG..  (2018)  Breakthroughs in neuroactive steroid drug discovery.,  28  (2): [PMID:29223589] [10.1016/j.bmcl.2017.11.043]

Source

Source(1):

• Scientific Literature