ID: ALA208857

Max Phase: Preclinical

Molecular Formula: C25H39NO9

Molecular Weight: 497.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOC(=O)C[C@H](NC(=O)c1cc(O)c(OC)c(OC)c1O)C(=O)OCCCCCC

Standard InChI:  InChI=1S/C25H39NO9/c1-5-7-9-11-13-34-20(28)16-18(25(31)35-14-12-10-8-6-2)26-24(30)17-15-19(27)22(32-3)23(33-4)21(17)29/h15,18,27,29H,5-14,16H2,1-4H3,(H,26,30)/t18-/m0/s1

Standard InChI Key:  OZTUFMPAEKJFDT-SFHVURJKSA-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: 497.59

Molecular Weight (Monoisotopic): 497.2625

AlogP: 3.85

#Rotatable Bonds: 17

Polar Surface Area: 140.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 4.90

CX LogD: 4.89

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.17

Np Likeness Score: 0.45

References

1. Usuki Y, Adachi N, Fujita K, Ichimura A, Iio H, Taniguchi M..  (2006)  Structure-activity relationship studies on UK-2A, a novel antifungal antibiotic from Streptomyces sp. 517-02. Part 5: Roles of the 9-membered dilactone-ring moiety in respiratory inhibition.,  16  (12): [PMID:16564168] [10.1016/j.bmcl.2006.03.023]

Source

Source(1):

• Scientific Literature