ID: ALA41562

Max Phase: Preclinical

Molecular Formula: C17H26O6

Molecular Weight: 326.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]([C@@H]1O[C@H]1CC1CO[C@@H](Cc2ccoc2)[C@H](O)[C@@H]1O)[C@H](C)O

Standard InChI:  InChI=1S/C17H26O6/c1-9(10(2)18)17-14(23-17)6-12-8-22-13(16(20)15(12)19)5-11-3-4-21-7-11/h3-4,7,9-10,12-20H,5-6,8H2,1-2H3/t9-,10-,12?,13-,14-,15+,16-,17-/m0/s1

Standard InChI Key:  JPPIDUVFCNXGLK-AUODIXTDSA-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: 326.39

Molecular Weight (Monoisotopic): 326.1729

AlogP: 0.73

#Rotatable Bonds: 6

Polar Surface Area: 95.59

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: 0.31

CX LogD: 0.31

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.67

Np Likeness Score: 2.22

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