ID: ALA52826

Max Phase: Preclinical

Molecular Formula: C23H32O8

Molecular Weight: 436.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)CC(=O)C[C@@H]2OC[C@H](C[C@@H]3O[C@H]3[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C23H32O8/c1-12(13(2)24)23-20(31-23)8-15-11-30-19(22(28)21(15)27)10-16(25)9-18(26)14-4-6-17(29-3)7-5-14/h4-7,12-13,15,19-24,27-28H,8-11H2,1-3H3/t12-,13-,15-,19-,20-,21+,22-,23-/m0/s1

Standard InChI Key:  QSRZFUYBZRSSNF-PDUVUYJXSA-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: 436.50

Molecular Weight (Monoisotopic): 436.2097

AlogP: 1.14

#Rotatable Bonds: 10

Polar Surface Area: 125.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.51

CX Basic pKa:

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: 1.36

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