(E)-(2S,6S,8S,9R)-6,8,9-Trihydroxy-12-methyl-2-propyl-1-oxa-4-aza-cyclooctacos-12-ene-3,28-dione

ID: ALA113164

Chembl Id: CHEMBL113164

PubChem CID: 44339627

Max Phase: Preclinical

Molecular Formula: C30H55NO6

Molecular Weight: 525.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC[C@@H]1OC(=O)CCCCCCCCCCCCCC/C=C(\C)CC[C@@H](O)[C@@H](O)C[C@H](O)CNC1=O

Standard InChI:  InChI=1S/C30H55NO6/c1-3-17-28-30(36)31-23-25(32)22-27(34)26(33)21-20-24(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-19-29(35)37-28/h18,25-28,32-34H,3-17,19-23H2,1-2H3,(H,31,36)/b24-18+/t25-,26+,27-,28-/m0/s1

Standard InChI Key:  SSUPHJQBFZQWJG-OTLKFKQESA-N

Alternative Forms

1. Parent:

   

   ALA113164

   (2S,6S,8S,9R,12E)-6,8,9-trihydroxy-12-methyl-2-propyl-1-oxa-4-azacyclooctacos-12-ene-3,28-dione

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: 525.77

Molecular Weight (Monoisotopic): 525.4029

AlogP: 5.49

#Rotatable Bonds: 2

Polar Surface Area: 116.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.70

CX Basic pKa:

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: 1.46

References

1. Content S, Dutton CJ, Roberts L..  (2003)  Myxovirescin analogues via macrocyclic ring-closing metathesis.,  13  (3): [PMID:12565921] [10.1016/s0960-894x(02)01024-7]

Source

Source(1):

• Scientific Literature