(2R,3aR,5R,6R,7E,9E,12R,16Z,17aR)-2-((1-Cyclohexyl-1H-1,2,3-triazol-4-yl)methoxy)-6-(((2R,5S,6R)-5-(dimethylamino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-17-methoxy-5,12-dimethyl-3a,4,5,6,11,12,15,17a-octahydro-2H-furo[2,3-f][1]-oxacyclohexadecin-14(3H)-one

ID: ALA4567585

Chembl Id: CHEMBL4567585

PubChem CID: 155558420

Max Phase: Preclinical

Molecular Formula: C37H58N4O7

Molecular Weight: 670.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/C1=C\CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@H](C)C[C@@H]2C[C@H](OCc3cn(C4CCCCC4)nn3)O[C@@H]12

Standard InChI:  InChI=1S/C37H58N4O7/c1-25-21-28-22-36(44-24-29-23-41(39-38-29)30-14-10-8-11-15-30)48-37(28)33(43-6)18-19-34(42)45-26(2)13-9-7-12-16-32(25)47-35-20-17-31(40(4)5)27(3)46-35/h7,9,12,16,18,23,25-28,30-32,35-37H,8,10-11,13-15,17,19-22,24H2,1-6H3/b9-7+,16-12+,33-18-/t25-,26-,27-,28-,31+,32+,35+,36-,37-/m1/s1

Standard InChI Key:  GVKRFVMNEAEUGA-NDKCJLMQSA-N

Alternative Forms

1. Parent:

   

   ALA4567585

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 670.89

Molecular Weight (Monoisotopic): 670.4306

AlogP: 6.27

#Rotatable Bonds: 8

Polar Surface Area: 106.40

Molecular Species: BASE

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 9.26

CX LogP: 5.55

CX LogD: 3.69

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.29

Np Likeness Score: 0.88

References

1. Klich K, Pyta K, Kubicka MM, Ruszkowski P, Celewicz L, Gajecka M, Przybylski P..  (2016)  Synthesis, Antibacterial, and Anticancer Evaluation of Novel Spiramycin-Like Conjugates Containing C(5) Triazole Arm.,  59  (17): [PMID:27501415] [10.1021/acs.jmedchem.6b00764]

Source

Source(1):

• Scientific Literature