(S)-Methyl-2-hydroxy-2-((3S,6S,14S,15S,E)-6,7,14-trimethyl-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: ALA4162089

Chembl Id: CHEMBL4162089

PubChem CID: 145960202

Max Phase: Preclinical

Molecular Formula: C34H57N3O8

Molecular Weight: 635.84

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H57N3O8/c1-22(2)18-16-14-12-10-9-11-13-15-17-19-23(3)30-25(5)31(40)35-24(4)20-21-27(38)37(7)26(6)32(41)36-28(33(42)45-30)29(39)34(43)44-8/h20-23,25-26,28-30,39H,4,9-19H2,1-3,5-8H3,(H,35,40)(H,36,41)/b21-20+/t23-,25+,26-,28+,29+,30+/m1/s1

Standard InChI Key:  VWTXKGCVTZSQAO-UAKQUKKOSA-N

Alternative Forms

1. Parent:

   

   ALA4162089

   ---

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: 635.84

Molecular Weight (Monoisotopic): 635.4146

AlogP: 4.18

#Rotatable Bonds: 15

Polar Surface Area: 151.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.61

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.18

Np Likeness Score: 1.22

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