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

ID: ALA4578813

Chembl Id: CHEMBL4578813

PubChem CID: 155564965

Max Phase: Preclinical

Molecular Formula: C37H58N4O12

Molecular Weight: 750.89

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([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)nn3)O[C@@H]12

Standard InChI:  InChI=1S/C37H58N4O12/c1-21-16-24-17-32(48-20-25-18-41(39-38-25)37-35(46)34(45)33(44)29(19-42)52-37)53-36(24)28(47-6)13-14-30(43)49-22(2)10-8-7-9-11-27(21)51-31-15-12-26(40(4)5)23(3)50-31/h7-9,11,13,18,21-24,26-27,29,31-37,42,44-46H,10,12,14-17,19-20H2,1-6H3/b8-7+,11-9+,28-13-/t21-,22-,23-,24-,26+,27+,29+,31+,32-,33+,34-,35+,36-,37+/m1/s1

Standard InChI Key:  ABFAXLJYKPKRMA-ASWBBHMMSA-N

Alternative Forms

1. Parent:

   

   ALA4578813

   ---

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: 750.89

Molecular Weight (Monoisotopic): 750.4051

AlogP: 1.73

#Rotatable Bonds: 9

Polar Surface Area: 196.55

Molecular Species: BASE

HBA: 16

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.33

CX Basic pKa: 9.26

CX LogP: 1.33

CX LogD: -0.52

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.27

Np Likeness Score: 1.36

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