(3S,9S,14aR)-9-benzyl-6,6-dicyclohexyl-3-((S)-7-hydroxy-6-oxooctyl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone

ID: ALA5203465

PubChem CID: 168293383

Max Phase: Preclinical

Molecular Formula: C38H56N4O6

Molecular Weight: 664.89

Names and Identifiers

Canonical SMILES:  C[C@H](O)C(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)C(C2CCCCC2)(C2CCCCC2)NC1=O

Standard InChI:  InChI=1S/C38H56N4O6/c1-26(43)33(44)23-13-5-12-21-30-34(45)41-38(28-17-8-3-9-18-28,29-19-10-4-11-20-29)37(48)40-31(25-27-15-6-2-7-16-27)36(47)42-24-14-22-32(42)35(46)39-30/h2,6-7,15-16,26,28-32,43H,3-5,8-14,17-25H2,1H3,(H,39,46)(H,40,48)(H,41,45)/t26-,30-,31-,32+/m0/s1

Standard InChI Key:  MUOGWSZZDRMXBO-NKIORRDJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203465

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 664.89

Molecular Weight (Monoisotopic): 664.4200

AlogP: 4.12

#Rotatable Bonds: 11

Polar Surface Area: 144.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.81

CX Basic pKa: ┄

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.26

Np Likeness Score: 0.69

References

1. Qiu X, Zhu L, Wang H, Tan Y, Yang Z, Yang L, Wan L..  (2021)  From natural products to HDAC inhibitors: An overview of drug discovery and design strategy.,  52  [PMID:34826681] [10.1016/j.bmc.2021.116510]

Source

Source(1):

• Scientific Literature