ID: ALA415885

Max Phase: Preclinical

Molecular Formula: C26H44O10

Molecular Weight: 516.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCCCCCCCOC(=O)CC(=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

Standard InChI:  InChI=1S/C26H44O10/c1-16(17(2)27)26-21(36-26)12-18-15-35-20(25(32)24(18)31)13-19(28)14-23(30)34-11-9-7-5-4-6-8-10-22(29)33-3/h16-18,20-21,24-27,31-32H,4-15H2,1-3H3/t16-,17-,18?,20-,21-,24+,25-,26-/m0/s1

Standard InChI Key:  UDPRQCHLYHHSHL-XPUZKELYSA-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: 516.63

Molecular Weight (Monoisotopic): 516.2934

AlogP: 1.69

#Rotatable Bonds: 17

Polar Surface Area: 152.12

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.34

CX Basic pKa:

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: 1.36

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