((R)-4-((3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl)glycine

ID: ALA5279244

Max Phase: Preclinical

Molecular Formula: C26H41NO5

Molecular Weight: 447.62

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H41NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-20,24,28H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,24+,25+,26-/m1/s1

Standard InChI Key:  MOZIKWXTNVWDAB-JPNWVCBHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279244

   ---

Molecule Features

Natural Product: Yes

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: 3.80

#Rotatable Bonds: 6

Polar Surface Area: 103.70

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.77

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: -0.28

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: 1.78

References

1. Singla P, Salunke DB..  (2020)  Recent advances in steroid amino acid conjugates: Old scaffolds with new dimensions.,  187  [PMID:31830636] [10.1016/j.ejmech.2019.111909]

Source

Source(1):

• Scientific Literature