(3S,14S,15S,E)-3-Benzyl-15-((R)-hexadecan-2-yl)-7,14-dimethyl-11-methylene-1-oxa-4,7,12-triazacyclopentadec-9-ene-2,5,8,13-tetraone

ID: ALA4168578

Chembl Id: CHEMBL4168578

PubChem CID: 145955045

Max Phase: Preclinical

Molecular Formula: C37H57N3O5

Molecular Weight: 623.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1/C=C/C(=O)N(C)CC(=O)N[C@@H](Cc2ccccc2)C(=O)O[C@@H]([C@H](C)CCCCCCCCCCCCCC)[C@H](C)C(=O)N1

Standard InChI:  InChI=1S/C37H57N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-18-21-28(2)35-30(4)36(43)38-29(3)24-25-34(42)40(5)27-33(41)39-32(37(44)45-35)26-31-22-19-17-20-23-31/h17,19-20,22-25,28,30,32,35H,3,6-16,18,21,26-27H2,1-2,4-5H3,(H,38,43)(H,39,41)/b25-24+/t28-,30+,32+,35+/m1/s1

Standard InChI Key:  CHMHMNFOEQHIOD-IBANQFFCSA-N

Alternative Forms

1. Parent:

   

   ALA4168578

   ---

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: 623.88

Molecular Weight (Monoisotopic): 623.4298

AlogP: 6.65

#Rotatable Bonds: 16

Polar Surface Area: 104.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.17

CX Basic pKa: ┄

CX LogP: 7.52

CX LogD: 7.52

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: 0.97

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