NA

ID: ALA4868302

PubChem CID: 155817658

Max Phase: Preclinical

Molecular Formula: C43H53NO9

Molecular Weight: 727.90

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)OC/C=C/COc3cccc2c3)cc1OC

Standard InChI:  InChI=1S/C43H53NO9/c1-47-36-21-19-29(25-37(36)48-2)18-20-35-31-15-12-16-33(26-31)51-23-10-11-24-52-39-28-32(27-38(49-3)41(39)50-4)40(30-13-6-5-7-14-30)42(45)44-22-9-8-17-34(44)43(46)53-35/h10-12,15-16,19,21,25-28,30,34-35,40H,5-9,13-14,17-18,20,22-24H2,1-4H3/b11-10+/t34-,35+,40-/m0/s1

Standard InChI Key:  NDUCBUBAJQQVOX-YBMMQTEXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868302

   ---

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: 727.90

Molecular Weight (Monoisotopic): 727.3720

AlogP: 8.01

#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: 7.73

CX LogD: 7.73

Aromatic Rings: 3

Heavy Atoms: 53

QED Weighted: 0.17

Np Likeness Score: 0.74

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