(1S,2R,5R,7S,8R,11R,13R,17S,18R)-1'-benzyl-18-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-7-hydroxy-2,8,11,13,17-pentamethyl-4,14,16-trioxa-9-azaspiro[bicyclo[11.3.2]octadecane-15,4'-piperidin]-3-one

ID: ALA5270499

Chembl Id: CHEMBL5270499

Max Phase: Preclinical

Molecular Formula: C40H67N3O8

Molecular Weight: 717.99

Names and Identifiers

Canonical SMILES:  CC[C@@H]1C[C@H](O)[C@@H](C)NC[C@H](C)C[C@@]2(C)OC3(CCN(Cc4ccccc4)CC3)O[C@@H]([C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C(=O)O1

Standard InChI:  InChI=1S/C40H67N3O8/c1-10-31-21-33(44)29(6)41-23-25(2)22-39(7)36(49-38-34(45)32(42(8)9)20-26(3)47-38)27(4)35(28(5)37(46)48-31)50-40(51-39)16-18-43(19-17-40)24-30-14-12-11-13-15-30/h11-15,25-29,31-36,38,41,44-45H,10,16-24H2,1-9H3/t25-,26-,27+,28-,29-,31-,32+,33+,34-,35+,36-,38+,39-/m1/s1

Standard InChI Key:  FTHCXOZOQVSACC-OBODCXPISA-N

Alternative Forms

1. Parent:

   

   ALA5270499

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 717.99

Molecular Weight (Monoisotopic): 717.4928

AlogP: 4.33

#Rotatable Bonds: 6

Polar Surface Area: 122.19

Molecular Species: BASE

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.82

CX Basic pKa: 10.40

CX LogP: 5.16

CX LogD: -0.39

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.37

Np Likeness Score: 1.08

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature