ID: ALA4847334

Max Phase: Preclinical

Molecular Formula: C14H20O6

Molecular Weight: 284.31

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1OC(=O)/C=C/[C@@H](O)CC[C@H](C)OC(=O)CCC1=O

Standard InChI:  InChI=1S/C14H20O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5,7,9-11,15H,3-4,6,8H2,1-2H3/b7-5+/t9-,10?,11-/m0/s1

Standard InChI Key:  KKQSKAQUUCPWAX-QNYVXVSMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 284.31

Molecular Weight (Monoisotopic): 284.1260

AlogP: 0.91

#Rotatable Bonds: 0

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 2.48

References

1. Knowles SL, Roberts CD, Augustinović M, Flores-Bocanegra L, Raja HA, Heath-Borrero KN, Burdette JE, Falkinham Iii JO, Pearce CJ, Oberlies NH..  (2021)  Opportunities and Limitations for Assigning Relative Configurations of Antibacterial Bislactones using GIAO NMR Shift Calculations.,  84  (4.0): [PMID:33764773] [10.1021/acs.jnatprod.0c01309]

Source

Source(1):

• Scientific Literature