(14S,15S,E)-15-((R)-Hexadecan-2-yl)-7,14-dimethyl-11-methylene-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetraone

ID: ALA4175163

Chembl Id: CHEMBL4175163

PubChem CID: 145950872

Max Phase: Preclinical

Molecular Formula: C30H51N3O5

Molecular Weight: 533.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1/C=C/C(=O)N(C)CC(=O)NCC(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC)[C@H](C)C(=O)N1

Standard InChI:  InChI=1S/C30H51N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-23(2)29-25(4)30(37)32-24(3)19-20-27(35)33(5)22-26(34)31-21-28(36)38-29/h19-20,23,25,29H,3,6-18,21-22H2,1-2,4-5H3,(H,31,34)(H,32,37)/b20-19+/t23-,25+,29+/m1/s1

Standard InChI Key:  VLMBJRWACPUDLR-JAQMCQFISA-N

Alternative Forms

1. Parent:

   

   ALA4175163

   ---

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: 533.75

Molecular Weight (Monoisotopic): 533.3829

AlogP: 5.04

#Rotatable Bonds: 14

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.34

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: 0.87

References

1. Chen J, Li J, Wu L, Geng Y, Yu J, Chong C, Wang M, Gao Y, Bai C, Ding Y, Chen Y, Zhang Q..  (2018)  Syntheses and anti-pancreatic cancer activities of rakicidin A analogues.,  151  [PMID:29656202] [10.1016/j.ejmech.2018.03.078]

Source

Source(1):

• Scientific Literature