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

ID: ALA3747025

Chembl Id: CHEMBL3747025

PubChem CID: 127037935

Max Phase: Preclinical

Molecular Formula: C25H47NO5S

Molecular Weight: 473.72

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H47NO5S/c1-5-6-7-8-11-14-17-22(32-20-23(27)26-21(2)25(29)31-4)18-15-12-9-10-13-16-19-24(28)30-3/h21-22H,5-20H2,1-4H3,(H,26,27)/t21-,22?/m0/s1

Standard InChI Key:  GGCCMWRJXUEZMF-HMTLIYDFSA-N

Alternative Forms

1. Parent:

   

   ALA3747025

   ---

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: 473.72

Molecular Weight (Monoisotopic): 473.3175

AlogP: 5.81

#Rotatable Bonds: 21

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.67

CX Basic pKa:

CX LogP: 6.22

CX LogD: 6.22

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.17

Np Likeness Score: -0.21

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