Pregnanolone glutamate

ID: ALA5276729

Max Phase: Preclinical

Molecular Formula: C26H41NO5

Molecular Weight: 447.62

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H41NO5/c1-15(28)19-6-7-20-18-5-4-16-14-17(32-24(31)22(27)8-9-23(29)30)10-12-25(16,2)21(18)11-13-26(19,20)3/h16-22H,4-14,27H2,1-3H3,(H,29,30)/t16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1

Standard InChI Key:  NPNQUIGAVYTZLM-ZLXRDAIVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276729

   ---

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: 447.62

Molecular Weight (Monoisotopic): 447.2985

AlogP: 4.34

#Rotatable Bonds: 6

Polar Surface Area: 106.69

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.92

CX Basic pKa: 7.41

CX LogP: 1.46

CX LogD: 1.21

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: 1.84

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