Ethyl-2-((3S,14S,15S,E)-7,14-dimethyl-11-methylene-15-((R)-14-methylpentadecan-2-yl)-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl)acetate

ID: ALA4171301

Chembl Id: CHEMBL4171301

PubChem CID: 145952405

Max Phase: Preclinical

Molecular Formula: C34H57N3O7

Molecular Weight: 619.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H57N3O7/c1-8-43-31(40)22-28-34(42)44-32(25(4)19-17-15-13-11-9-10-12-14-16-18-24(2)3)27(6)33(41)35-26(5)20-21-30(39)37(7)23-29(38)36-28/h20-21,24-25,27-28,32H,5,8-19,22-23H2,1-4,6-7H3,(H,35,41)(H,36,38)/b21-20+/t25-,27+,28+,32+/m1/s1

Standard InChI Key:  FZJRQAZNWQPWLH-QFTADPITSA-N

Alternative Forms

1. Parent:

   

   ALA4171301

   ---

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: 619.84

Molecular Weight (Monoisotopic): 619.4197

AlogP: 5.21

#Rotatable Bonds: 16

Polar Surface Area: 131.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.97

CX Basic pKa: ┄

CX LogP: 5.57

CX LogD: 5.57

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.18

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