ID: ALA292405

Max Phase: Preclinical

Molecular Formula: C24H34O7

Molecular Weight: 434.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C(\C)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/C24H34O7/c1-13(9-19(26)16-5-7-18(29-4)8-6-16)10-20-23(28)22(27)17(12-30-20)11-21-24(31-21)14(2)15(3)25/h5-9,14-15,17,20-25,27-28H,10-12H2,1-4H3/b13-9+/t14-,15-,17-,20-,21-,22+,23-,24-/m0/s1

Standard InChI Key:  NIRHLZMZSFNIRU-LFHFVPMRSA-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: 434.53

Molecular Weight (Monoisotopic): 434.2305

AlogP: 2.13

#Rotatable Bonds: 9

Polar Surface Area: 108.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.10

CX Basic pKa:

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 1.56

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