(2R,3aR,5R,6R,7E,9E,12R,16Z,17aR)-2-((1-(Cyclohexylmethyl)-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: ALA4593964

Chembl Id: CHEMBL4593964

PubChem CID: 155569617

Max Phase: Preclinical

Molecular Formula: C38H60N4O7

Molecular Weight: 684.92

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(CC4CCCCC4)nn3)O[C@@H]12

Standard InChI:  InChI=1S/C38H60N4O7/c1-26-21-30-22-37(45-25-31-24-42(40-39-31)23-29-14-10-8-11-15-29)49-38(30)34(44-6)18-19-35(43)46-27(2)13-9-7-12-16-33(26)48-36-20-17-32(41(4)5)28(3)47-36/h7,9,12,16,18,24,26-30,32-33,36-38H,8,10-11,13-15,17,19-23,25H2,1-6H3/b9-7+,16-12+,34-18-/t26-,27-,28-,30-,32+,33+,36+,37-,38-/m1/s1

Standard InChI Key:  BZBWPTZBWHUWGK-IDLQJWNSSA-N

Alternative Forms

1. Parent:

   

   ALA4593964

   ---

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: 684.92

Molecular Weight (Monoisotopic): 684.4462

AlogP: 6.34

#Rotatable Bonds: 9

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: 5.86

CX LogD: 4.00

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.27

Np Likeness Score: 0.83

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