(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-(hexyloxy)-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triyl tris(2-aminoacetate)trihydrochloride

ID: ALA5277793

Chembl Id: CHEMBL5277793

Max Phase: Preclinical

Molecular Formula: C36H64Cl3N3O8

Molecular Weight: 663.90

Names and Identifiers

Canonical SMILES:  CCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)CN)C[C@@H]4C[C@H](OC(=O)CN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CN)[C@]12C.Cl.Cl.Cl

Standard InChI:  InChI=1S/C36H61N3O8.3ClH/c1-5-6-7-8-15-44-30(40)12-9-22(2)25-10-11-26-34-27(18-29(36(25,26)4)47-33(43)21-39)35(3)14-13-24(45-31(41)19-37)16-23(35)17-28(34)46-32(42)20-38;;;/h22-29,34H,5-21,37-39H2,1-4H3;3*1H/t22-,23+,24-,25-,26+,27+,28-,29+,34+,35+,36-;;;/m1.../s1

Standard InChI Key:  ISVDMQMQAWIVAQ-UUWCQBPZSA-N

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: 663.90

Molecular Weight (Monoisotopic): 663.4459

AlogP: 4.02

#Rotatable Bonds: 15

Polar Surface Area: 183.26

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 7.57

CX LogP: 3.39

CX LogD: 2.87

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.13

Np Likeness Score: 1.77

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