(3aS,4R,7S,9R,10R,11R,13R,15R,15aR)-10-((2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-1-(4-(4-(3-(dimethylamino)phenyl)-1H-1,2,3-triazol-1-yl)butyl)-4-ethyl-7-fluoro-11-methoxy-3a,7,9,11,13,15-hexamethylhexahydro-1H-[1]oxacyclotetradeca[4,3-d]oxazole-2,6,8,14(7H,9H,15H,15aH)-tetraone

ID: ALA4463502

PubChem CID: 155530166

Max Phase: Preclinical

Molecular Formula: C45H69FN6O10

Molecular Weight: 873.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N(C)C)c4)nn3)C(=O)O[C@]12C

Standard InChI:  InChI=1S/C45H69FN6O10/c1-14-34-45(8)37(52(42(57)62-45)21-16-15-20-51-25-32(47-48-51)30-18-17-19-31(23-30)49(9)10)28(4)35(53)26(2)24-43(6,58-13)39(29(5)38(55)44(7,46)41(56)60-34)61-40-36(54)33(50(11)12)22-27(3)59-40/h17-19,23,25-29,33-34,36-37,39-40,54H,14-16,20-22,24H2,1-13H3/t26-,27-,28+,29+,33+,34-,36-,37-,39-,40+,43-,44+,45-/m1/s1

Standard InChI Key:  ILABRVMTEXIIHH-NUDLXISRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4463502

   ---

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: 873.08

Molecular Weight (Monoisotopic): 872.5059

AlogP: 5.09

#Rotatable Bonds: 12

Polar Surface Area: 175.09

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.83

CX Basic pKa: 7.68

CX LogP: 6.70

CX LogD: 6.24

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.17

Np Likeness Score: 0.44

References

1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R..  (2020)  Kinetic Target-Guided Synthesis: Reaching the Age of Maturity.,  63  (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183]

Source

Source(1):

• Scientific Literature