NA

ID: ALA4859741

PubChem CID: 164614280

Max Phase: Preclinical

Molecular Formula: C41H51NO9

Molecular Weight: 701.86

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)OCCOc3cccc2c3)cc1OC

Standard InChI:  InChI=1S/C41H51NO9/c1-45-34-19-17-27(23-35(34)46-2)16-18-33-29-13-10-14-31(24-29)49-21-22-50-37-26-30(25-36(47-3)39(37)48-4)38(28-11-6-5-7-12-28)40(43)42-20-9-8-15-32(42)41(44)51-33/h10,13-14,17,19,23-26,28,32-33,38H,5-9,11-12,15-16,18,20-22H2,1-4H3/t32-,33+,38-/m0/s1

Standard InChI Key:  CIIGIQJIDFAGKZ-YGCWAPBFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859741

   ---

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: 701.86

Molecular Weight (Monoisotopic): 701.3564

AlogP: 7.45

#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: 7.21

CX LogD: 7.21

Aromatic Rings: 3

Heavy Atoms: 51

QED Weighted: 0.22

Np Likeness Score: 0.57

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