ID: ALA208856

Max Phase: Preclinical

Molecular Formula: C25H39NO8

Molecular Weight: 481.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOC(=O)C[C@H](NC(=O)c1ccc(OC)c(OC)c1O)C(=O)OCCCCCC

Standard InChI:  InChI=1S/C25H39NO8/c1-5-7-9-11-15-33-21(27)17-19(25(30)34-16-12-10-8-6-2)26-24(29)18-13-14-20(31-3)23(32-4)22(18)28/h13-14,19,28H,5-12,15-17H2,1-4H3,(H,26,29)/t19-/m0/s1

Standard InChI Key:  KDQFZODZHJSIFA-IBGZPJMESA-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: 481.59

Molecular Weight (Monoisotopic): 481.2676

AlogP: 4.14

#Rotatable Bonds: 17

Polar Surface Area: 120.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.72

CX Basic pKa:

CX LogP: 5.20

CX LogD: 5.18

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: 0.19

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