ID: ALA40737

Max Phase: Preclinical

Molecular Formula: C17H26O7

Molecular Weight: 342.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]([C@@H]1O[C@H]1CC1CO[C@@H](CC2=CC(=O)OC2)[C@H](O)[C@@H]1O)[C@H](C)O

Standard InChI:  InChI=1S/C17H26O7/c1-8(9(2)18)17-13(24-17)5-11-7-22-12(16(21)15(11)20)3-10-4-14(19)23-6-10/h4,8-9,11-13,15-18,20-21H,3,5-7H2,1-2H3/t8-,9-,11?,12-,13-,15+,16-,17-/m0/s1

Standard InChI Key:  NPQFBGATDQDFCH-VSFLATORSA-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: 342.39

Molecular Weight (Monoisotopic): 342.1679

AlogP: -0.23

#Rotatable Bonds: 6

Polar Surface Area: 108.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.09

CX Basic pKa:

CX LogP: -0.54

CX LogD: -1.02

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: 2.47

References

1. Klein LL, Yeung CM, Kurath P, Mao JC, Fernandes PB, Lartey PA, Pernet AG..  (1989)  Synthesis and activity of nonhydrolyzable pseudomonic acid analogues.,  32  (1): [PMID:2491891] [10.1021/jm00121a028]

Source

Source(1):

• Scientific Literature