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

ID: ALA4758278

PubChem CID: 162657023

Max Phase: Preclinical

Molecular Formula: C30H40N6O7

Molecular Weight: 596.68

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H40N6O7/c1-18-26(39)36-25(17-37)30(43)35-24(16-20-10-12-21(38)13-11-20)29(42)34-23(15-19-7-3-2-4-8-19)28(41)33-22(27(40)32-18)9-5-6-14-31/h2-4,7-8,10-13,18,22-25,37-38H,5-6,9,14-17,31H2,1H3,(H,32,40)(H,33,41)(H,34,42)(H,35,43)(H,36,39)/t18-,22-,23-,24-,25-/m0/s1

Standard InChI Key:  MUQUCDGUXQHFAN-WCJQXVFBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758278

   ---

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: 596.68

Molecular Weight (Monoisotopic): 596.2958

AlogP: -1.24

#Rotatable Bonds: 9

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: 9.35

CX Basic pKa: 10.06

CX LogP: -1.82

CX LogD: -3.31

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.16

Np Likeness Score: 1.00

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