3-((R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propanoic acid

ID: ALA5289923

Max Phase: Preclinical

Molecular Formula: C27H45NO3

Molecular Weight: 431.66

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H45NO3/c1-18(7-12-24(29)28-17-14-25(30)31)21-10-11-22-20-9-8-19-6-4-5-15-26(19,2)23(20)13-16-27(21,22)3/h18-23H,4-17H2,1-3H3,(H,28,29)(H,30,31)/t18-,19+,20+,21-,22+,23+,26+,27-/m1/s1

Standard InChI Key:  DTYKJLVQRZFITH-DPXZQEIRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5289923

   ---

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: 431.66

Molecular Weight (Monoisotopic): 431.3399

AlogP: 6.04

#Rotatable Bonds: 7

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.37

CX Basic pKa: ┄

CX LogP: 5.54

CX LogD: 2.63

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: 1.52

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