ID: ALA209455

Max Phase: Preclinical

Molecular Formula: C25H38N2O7

Molecular Weight: 478.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOC(=O)CC[C@H](NC(=O)c1cccc(NC=O)c1O)C(=O)OCCCCCC

Standard InChI:  InChI=1S/C25H38N2O7/c1-3-5-7-9-16-33-22(29)15-14-21(25(32)34-17-10-8-6-4-2)27-24(31)19-12-11-13-20(23(19)30)26-18-28/h11-13,18,21,30H,3-10,14-17H2,1-2H3,(H,26,28)(H,27,31)/t21-/m0/s1

Standard InChI Key:  QFJKCIZTONLXJQ-NRFANRHFSA-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: 478.59

Molecular Weight (Monoisotopic): 478.2679

AlogP: 4.09

#Rotatable Bonds: 18

Polar Surface Area: 131.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.51

CX Basic pKa:

CX LogP: 4.99

CX LogD: 4.75

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.13

Np Likeness Score: -0.03

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