(1S,2R,5R,7S,8R,11R,13R,17S,18R)-18-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-1'-(furan-2-carbonyl)-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: ALA5284735

Chembl Id: CHEMBL5284735

Max Phase: Preclinical

Molecular Formula: C38H63N3O10

Molecular Weight: 721.93

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(C(=O)c4ccco4)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/C38H63N3O10/c1-10-27-19-29(42)26(6)39-21-22(2)20-37(7)33(49-36-31(43)28(40(8)9)18-23(3)47-36)24(4)32(25(5)35(45)48-27)50-38(51-37)13-15-41(16-14-38)34(44)30-12-11-17-46-30/h11-12,17,22-29,31-33,36,39,42-43H,10,13-16,18-21H2,1-9H3/t22-,23-,24+,25-,26-,27-,28+,29+,31-,32+,33-,36+,37-/m1/s1

Standard InChI Key:  OOVYOQSXYHBRSC-SYHJAOETSA-N

Alternative Forms

1. Parent:

   

   ALA5284735

   ---

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: 721.93

Molecular Weight (Monoisotopic): 721.4513

AlogP: 3.56

#Rotatable Bonds: 5

Polar Surface Area: 152.40

Molecular Species: BASE

HBA: 12

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.82

CX Basic pKa: 10.40

CX LogP: 3.57

CX LogD: -0.92

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.38

Np Likeness Score: 0.92

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