Prop-2-yn-1-yl-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: ALA4167966

Chembl Id: CHEMBL4167966

PubChem CID: 145955719

Max Phase: Preclinical

Molecular Formula: C35H55N3O7

Molecular Weight: 629.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOC(=O)C[C@@H]1NC(=O)CN(C)C(=O)/C=C/C(=C)NC(=O)[C@@H](C)[C@H]([C@H](C)CCCCCCCCCCCC(C)C)OC1=O

Standard InChI:  InChI=1S/C35H55N3O7/c1-8-22-44-32(41)23-29-35(43)45-33(26(4)19-17-15-13-11-9-10-12-14-16-18-25(2)3)28(6)34(42)36-27(5)20-21-31(40)38(7)24-30(39)37-29/h1,20-21,25-26,28-29,33H,5,9-19,22-24H2,2-4,6-7H3,(H,36,42)(H,37,39)/b21-20+/t26-,28+,29+,33+/m1/s1

Standard InChI Key:  FCUPBJHYBSOJHL-QWDZEWPISA-N

Alternative Forms

1. Parent:

   

   ALA4167966

   ---

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: 629.84

Molecular Weight (Monoisotopic): 629.4040

AlogP: 4.83

#Rotatable Bonds: 16

Polar Surface Area: 131.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.88

CX Basic pKa: ┄

CX LogP: 5.44

CX LogD: 5.44

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.14

Np Likeness Score: 0.75

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