N-cyclopropyl-2-((3S,14S,15S,E)-15-((R)-hexadecan-2-yl)-7,14-dimethyl-11-methylene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)acetamide

ID: ALA4171928

Chembl Id: CHEMBL4171928

PubChem CID: 145951574

Max Phase: Preclinical

Molecular Formula: C35H58N4O6

Molecular Weight: 630.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H](CC(=O)NC2CC2)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC)[C@H](C)C(=O)N1

Standard InChI:  InChI=1S/C35H58N4O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(2)33-27(4)34(43)36-26(3)19-22-32(42)39(5)24-31(41)38-29(35(44)45-33)23-30(40)37-28-20-21-28/h19,22,25,27-29,33H,3,6-18,20-21,23-24H2,1-2,4-5H3,(H,36,43)(H,37,40)(H,38,41)/b22-19+/t25-,27+,29+,33+/m1/s1

Standard InChI Key:  ZPVGDEUQHCGSQP-OTKYCTFMSA-N

Alternative Forms

1. Parent:

   

   ALA4171928

   ---

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: 630.87

Molecular Weight (Monoisotopic): 630.4356

AlogP: 5.07

#Rotatable Bonds: 17

Polar Surface Area: 133.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.02

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: 0.59

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