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)-N-methylacetamide

ID: ALA4161330

Chembl Id: CHEMBL4161330

PubChem CID: 145959916

Max Phase: Preclinical

Molecular Formula: C33H56N4O6

Molecular Weight: 604.83

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H56N4O6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2)31-26(4)32(41)35-25(3)20-21-30(40)37(6)23-29(39)36-27(33(42)43-31)22-28(38)34-5/h20-21,24,26-27,31H,3,7-19,22-23H2,1-2,4-6H3,(H,34,38)(H,35,41)(H,36,39)/b21-20+/t24-,26+,27+,31+/m1/s1

Standard InChI Key:  OYMWBXKCLOIUFE-BBVFDWHOSA-N

Alternative Forms

1. Parent:

   

   ALA4161330

   ---

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: 604.83

Molecular Weight (Monoisotopic): 604.4200

AlogP: 4.54

#Rotatable Bonds: 16

Polar Surface Area: 133.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.02

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 4.64

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: 0.78

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