ID: ALA237264

Max Phase: Preclinical

Molecular Formula: C19H23NO8

Molecular Weight: 393.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C

Standard InChI:  InChI=1S/C19H23NO8/c1-9(21)20-12-7-10-5-6-11(8-13(10)27-17(12)24)26-18-15(23)14(22)16(25-4)19(2,3)28-18/h5-8,14-16,18,22-23H,1-4H3,(H,20,21)/t14-,15-,16+,18-/m1/s1

Standard InChI Key:  XIIBGBGDPWRIPK-XLMAVXFVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 393.39

Molecular Weight (Monoisotopic): 393.1424

AlogP: 1.00

#Rotatable Bonds: 4

Polar Surface Area: 127.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.07

CX Basic pKa:

CX LogP: 0.12

CX LogD: 0.12

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: 1.04

References

1. Ansar S, Burlison JA, Hadden MK, Yu XM, Desino KE, Bean J, Neckers L, Audus KL, Michaelis ML, Blagg BS..  (2007)  A non-toxic Hsp90 inhibitor protects neurons from Abeta-induced toxicity.,  17  (7): [PMID:17276679] [10.1016/j.bmcl.2007.01.017]

Source

Source(1):

• Scientific Literature