ID: ALA4779014

Max Phase: Preclinical

Molecular Formula: C31H40N6O9

Molecular Weight: 640.69

Molecule Type: Unknown

Representations

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](CC(=O)O)NC1=O

Standard InChI:  InChI=1S/C31H40N6O9/c32-13-5-4-8-21-27(42)36-24(16-26(40)41)30(45)37-25(17-38)31(46)35-23(15-19-9-11-20(39)12-10-19)29(44)34-22(28(43)33-21)14-18-6-2-1-3-7-18/h1-3,6-7,9-12,21-25,38-39H,4-5,8,13-17,32H2,(H,33,43)(H,34,44)(H,35,46)(H,36,42)(H,37,45)(H,40,41)/t21-,22-,23-,24-,25-/m0/s1

Standard InChI Key:  CTXUCRSDUQPHJN-KEOOTSPTSA-N

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

Properties

Molecular Weight: 640.69

Molecular Weight (Monoisotopic): 640.2857

AlogP: -1.79

#Rotatable Bonds: 11

Polar Surface Area: 249.28

Molecular Species: ZWITTERION

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.93

CX Basic pKa: 10.02

CX LogP: -3.76

CX LogD: -3.76

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 0.75

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