NA

ID: ALA4879078

PubChem CID: 164626424

Max Phase: Preclinical

Molecular Formula: C42H53NO9

Molecular Weight: 715.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOc3cccc2c3)cc1OC

Standard InChI:  InChI=1S/C42H53NO9/c1-46-35-20-18-28(24-36(35)47-2)17-19-34-30-14-10-15-32(25-30)50-22-11-23-51-38-27-31(26-37(48-3)40(38)49-4)39(29-12-6-5-7-13-29)41(44)43-21-9-8-16-33(43)42(45)52-34/h10,14-15,18,20,24-27,29,33-34,39H,5-9,11-13,16-17,19,21-23H2,1-4H3/t33-,34+,39-/m0/s1

Standard InChI Key:  GWXXZRRJFTVQCB-LSFNHRITSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4879078

   ---

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: 715.88

Molecular Weight (Monoisotopic): 715.3720

AlogP: 7.84

#Rotatable Bonds: 8

Polar Surface Area: 101.99

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.27

CX LogD: 7.27

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.22

Np Likeness Score: 0.55

References

1. Bauder M, Meyners C, Purder PL, Merz S, Sugiarto WO, Voll AM, Heymann T, Hausch F..  (2021)  Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.,  64  (6.0): [PMID:33666419] [10.1021/acs.jmedchem.0c02195]

Source

Source(1):

• Scientific Literature