methyl 10-(2-((S)-2-methoxy-2-oxo-1-phenylethylamino)-2-oxoethylthio)octadecanoate

ID: ALA3746346

PubChem CID: 127037938

Max Phase: Preclinical

Molecular Formula: C30H49NO5S

Molecular Weight: 535.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(CCCCCCCCC(=O)OC)SCC(=O)N[C@H](C(=O)OC)c1ccccc1

Standard InChI:  InChI=1S/C30H49NO5S/c1-4-5-6-7-10-16-21-26(22-17-11-8-9-12-18-23-28(33)35-2)37-24-27(32)31-29(30(34)36-3)25-19-14-13-15-20-25/h13-15,19-20,26,29H,4-12,16-18,21-24H2,1-3H3,(H,31,32)/t26?,29-/m0/s1

Standard InChI Key:  CZGCEDSBPRAIMX-BTMGADRYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3746346

   ---

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: 535.79

Molecular Weight (Monoisotopic): 535.3331

AlogP: 7.16

#Rotatable Bonds: 22

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: 12.21

CX Basic pKa: ┄

CX LogP: 7.58

CX LogD: 7.58

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.13

Np Likeness Score: -0.33

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