NA

ID: ALA4876415

PubChem CID: 164626542

Max Phase: Preclinical

Molecular Formula: C44H55NO10

Molecular Weight: 757.92

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)OCCCC(=O)COc3cccc2c3)cc1OC

Standard InChI:  InChI=1S/C44H55NO10/c1-49-37-21-19-29(24-38(37)50-2)18-20-36-31-14-10-16-34(25-31)54-28-33(46)15-11-23-53-40-27-32(26-39(51-3)42(40)52-4)41(30-12-6-5-7-13-30)43(47)45-22-9-8-17-35(45)44(48)55-36/h10,14,16,19,21,24-27,30,35-36,41H,5-9,11-13,15,17-18,20,22-23,28H2,1-4H3/t35-,36+,41-/m0/s1

Standard InChI Key:  DOJMFMVTYZITGI-KLBQNTFLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876415

   ---

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: 757.92

Molecular Weight (Monoisotopic): 757.3826

AlogP: 7.80

#Rotatable Bonds: 8

Polar Surface Area: 119.06

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 3

Heavy Atoms: 55

QED Weighted: 0.21

Np Likeness Score: 0.71

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