ID: ALA42269

Max Phase: Preclinical

Molecular Formula: C26H43NaO9

Molecular Weight: 500.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.[Na+]

Standard InChI:  InChI=1S/C26H44O9.Na/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);/q;+1/p-1/b16-13+;/t17-,18-,19?,20-,21-,24+,25-,26-;/m0./s1

Standard InChI Key:  YTRXFKMKCQCAHC-FLRNHDKNSA-M

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: 500.63

Molecular Weight (Monoisotopic): 500.2985

AlogP: 2.59

#Rotatable Bonds: 16

Polar Surface Area: 146.05

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.83

CX Basic pKa:

CX LogP: 2.45

CX LogD: -0.07

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.11

Np Likeness Score: 1.70

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