ID: ALA4790369

Max Phase: Preclinical

Molecular Formula: C31H41N7O7

Molecular Weight: 623.71

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C31H41N7O7/c1-18-27(41)36-23(16-20-10-12-21(39)13-11-20)31(45)37-24(15-19-7-3-2-4-8-19)30(44)35-22(9-5-6-14-32)28(42)38-25(17-26(33)40)29(43)34-18/h2-4,7-8,10-13,18,22-25,39H,5-6,9,14-17,32H2,1H3,(H2,33,40)(H,34,43)(H,35,44)(H,36,41)(H,37,45)(H,38,42)/t18-,22-,23-,24-,25-/m0/s1

Standard InChI Key:  MUPJDSDXOLUYJV-WCJQXVFBSA-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: 623.71

Molecular Weight (Monoisotopic): 623.3067

AlogP: -1.36

#Rotatable Bonds: 10

Polar Surface Area: 234.84

Molecular Species: BASE

HBA: 8

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.37

CX Basic pKa: 10.08

CX LogP: -2.21

CX LogD: -3.71

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: 0.78

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