methyl 10-(2-((S)-1-methoxy-4-methyl-1-oxopentan-2-ylamino)-2-oxoethylthio)octadecanoate

ID: ALA3746616

PubChem CID: 127037937

Max Phase: Preclinical

Molecular Formula: C28H53NO5S

Molecular Weight: 515.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@@H](CC(C)C)C(=O)OC

Standard InChI:  InChI=1S/C28H53NO5S/c1-6-7-8-9-12-15-18-24(19-16-13-10-11-14-17-20-27(31)33-4)35-22-26(30)29-25(21-23(2)3)28(32)34-5/h23-25H,6-22H2,1-5H3,(H,29,30)/t24?,25-/m0/s1

Standard InChI Key:  CPOFZFRDBDAXQY-BBMPLOMVSA-N

Molfile:  

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 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3746616

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 515.80

Molecular Weight (Monoisotopic): 515.3644

AlogP: 6.84

#Rotatable Bonds: 23

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.72

CX Basic pKa: ┄

CX LogP: 7.47

CX LogD: 7.47

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: -0.07

References

1. Kaki SS, Arukali S, Korlipara PV, Prasad RB, Yedla P, Ganesh Kumar C..  (2016)  Synthesis and biological evaluation of novel lipoamino acid derivatives.,  26  (1): [PMID:26586599] [10.1016/j.bmcl.2015.10.086]

Source

Source(1):

• Scientific Literature