ID: ALA288953

Max Phase: Preclinical

Molecular Formula: C23H32O6

Molecular Weight: 404.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C\C(=O)c1ccccc1)C[C@@H]1OCC(C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C23H32O6/c1-13(9-18(25)16-7-5-4-6-8-16)10-19-22(27)21(26)17(12-28-19)11-20-23(29-20)14(2)15(3)24/h4-9,14-15,17,19-24,26-27H,10-12H2,1-3H3/b13-9+/t14-,15-,17?,19-,20-,21+,22-,23-/m0/s1

Standard InChI Key:  XAJYVLDEHLCORD-VWPGSKSCSA-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: 404.50

Molecular Weight (Monoisotopic): 404.2199

AlogP: 2.12

#Rotatable Bonds: 8

Polar Surface Area: 99.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.10

CX Basic pKa:

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: 1.69

References

1. Klein LL, Yeung CM, Kurath P, Mao JC, Fernandes PB, Lartey PA, Pernet AG..  (1989)  Synthesis and activity of nonhydrolyzable pseudomonic acid analogues.,  32  (1): [PMID:2491891] [10.1021/jm00121a028]

Source

Source(1):

• Scientific Literature