(R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-1-ol trihydrochloride

ID: ALA4581728

PubChem CID: 155561405

Max Phase: Preclinical

Molecular Formula: C33H66Cl3N3O4

Molecular Weight: 565.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C.Cl.Cl.Cl

Standard InChI:  InChI=1S/C33H63N3O4.3ClH/c1-23(8-4-16-37)26-9-10-27-31-28(22-30(33(26,27)3)40-19-7-15-36)32(2)12-11-25(38-17-5-13-34)20-24(32)21-29(31)39-18-6-14-35;;;/h23-31,37H,4-22,34-36H2,1-3H3;3*1H/t23-,24+,25-,26-,27+,28+,29-,30+,31+,32+,33-;;;/m1.../s1

Standard InChI Key:  FNKUOMMDOPHWJB-IPXAKEIBSA-N

Molfile:  

     RDKit          2D

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M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 565.88

Molecular Weight (Monoisotopic): 565.4819

AlogP: 4.48

#Rotatable Bonds: 16

Polar Surface Area: 125.98

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.61

CX LogP: 2.08

CX LogD: -5.60

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: 1.88

References

1. Douafer H, Andrieu V, Phanstiel O, Brunel JM..  (2019)  Antibiotic Adjuvants: Make Antibiotics Great Again!,  62  (19): [PMID:31063379] [10.1021/acs.jmedchem.8b01781]

Source

Source(1):

• Scientific Literature