(3S,6S,9S,12S,15S)-3-(4-aminobutyl)-6,15-dibenzyl-12-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

ID: ALA4742792

PubChem CID: 162646395

Max Phase: Preclinical

Molecular Formula: C36H44N6O7

Molecular Weight: 672.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI:  InChI=1S/C36H44N6O7/c37-18-8-7-13-27-32(45)39-29(20-24-11-5-2-6-12-24)35(48)42-31(22-43)36(49)41-30(21-25-14-16-26(44)17-15-25)34(47)40-28(33(46)38-27)19-23-9-3-1-4-10-23/h1-6,9-12,14-17,27-31,43-44H,7-8,13,18-22,37H2,(H,38,46)(H,39,45)(H,40,47)(H,41,49)(H,42,48)/t27-,28-,29-,30-,31-/m0/s1

Standard InChI Key:  SFOZUDFRKYCCPO-QKUYTOGTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742792

   ---

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: 672.78

Molecular Weight (Monoisotopic): 672.3271

AlogP: -0.02

#Rotatable Bonds: 11

Polar Surface Area: 211.98

Molecular Species: BASE

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.36

CX Basic pKa: 10.06

CX LogP: -0.16

CX LogD: -1.65

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: 0.65

References

1. Rahimi MN,Buckton LK,Zaiter SS,Kho J,Chan V,Guo A,Konesan J,Kwon S,Lam LKO,Lawler MF,Leong M,Moldovan GD,Neale DA,Thornton G,McAlpine SR.  (2018)  Synthesis and Structure-Activity Relationships of Inhibitors That Target the C-Terminal MEEVD on Heat Shock Protein 90.,  9  (2): [PMID:30555625] [10.1021/acsmedchemlett.7b00310]

Source

Source(1):

• Scientific Literature