ID: ALA299609

Max Phase: Preclinical

Molecular Formula: C22H29FO7

Molecular Weight: 424.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]([C@@H]1O[C@H]1C[C@H]1CO[C@@H](CC(=O)CC(=O)c2ccc(F)cc2)[C@H](O)[C@@H]1O)[C@H](C)O

Standard InChI:  InChI=1S/C22H29FO7/c1-11(12(2)24)22-19(30-22)7-14-10-29-18(21(28)20(14)27)9-16(25)8-17(26)13-3-5-15(23)6-4-13/h3-6,11-12,14,18-22,24,27-28H,7-10H2,1-2H3/t11-,12-,14-,18-,19-,20+,21-,22-/m0/s1

Standard InChI Key:  SFPWNUTWFYUGGX-REDYMSDKSA-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: 424.46

Molecular Weight (Monoisotopic): 424.1897

AlogP: 1.27

#Rotatable Bonds: 9

Polar Surface Area: 116.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.34

CX Basic pKa:

CX LogP: 0.99

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: 1.16

References

1. Bennett I, Broom NJ, Cassels R, Elder JS, Masson ND, O'Hanlon PJ..  (1999)  Synthesis and antibacterial properties of beta-diketone acrylate bioisosteres of pseudomonic acid A.,  9  (13): [PMID:10406653] [10.1016/s0960-894x(99)00296-6]

Source

Source(1):

• Scientific Literature