5-(3-((3aR,6S,7S,11R,13aR)-2,2,7,11-tetramethyl-4-oxo-4,6,7,8,9,10,11,13a-octahydro-3aH-[1,3]dioxolo[4,5-c][1]oxacyclododecin-6-yl)phenyl)pentanoic acid

ID: ALA4554120

PubChem CID: 155556469

Max Phase: Preclinical

Molecular Formula: C27H38O6

Molecular Weight: 458.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H]1/C=C/[C@H]2OC(C)(C)O[C@H]2C(=O)O[C@H](c2cccc(CCCCC(=O)O)c2)[C@@H](C)CCC1

Standard InChI:  InChI=1S/C27H38O6/c1-18-9-7-10-19(2)24(21-13-8-12-20(17-21)11-5-6-14-23(28)29)31-26(30)25-22(16-15-18)32-27(3,4)33-25/h8,12-13,15-19,22,24-25H,5-7,9-11,14H2,1-4H3,(H,28,29)/b16-15+/t18-,19+,22-,24+,25-/m1/s1

Standard InChI Key:  NJVOQXXHYGYWBY-ROWKGEAZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4554120

   ---

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: 458.60

Molecular Weight (Monoisotopic): 458.2668

AlogP: 5.60

#Rotatable Bonds: 6

Polar Surface Area: 82.06

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.43

CX Basic pKa: ┄

CX LogP: 6.22

CX LogD: 3.36

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: 1.33

References

1. Scharnow AM, Solinski AE, Wuest WM..  (2019)  Targeting S. mutans biofilms: a perspective on preventing dental caries.,  10  (7): [PMID:31391878] [10.1039/C9MD00015A]

Source

Source(1):

• Scientific Literature