ID: ALA208642

Max Phase: Preclinical

Molecular Formula: C24H38N2O7

Molecular Weight: 466.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCC

Standard InChI:  InChI=1S/C24H38N2O7/c1-4-6-8-10-16-32-20(27)13-12-18(24(30)33-17-11-9-7-5-2)26-23(29)21-22(28)19(31-3)14-15-25-21/h14-15,18,28H,4-13,16-17H2,1-3H3,(H,26,29)/t18-/m0/s1

Standard InChI Key:  PJKULIBXFMKGDI-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: 466.58

Molecular Weight (Monoisotopic): 466.2679

AlogP: 3.92

#Rotatable Bonds: 17

Polar Surface Area: 124.05

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.15

CX Basic pKa: 4.13

CX LogP: 4.82

CX LogD: 4.74

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.02

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