ID: ALA2114438

Max Phase: Preclinical

Molecular Formula: C22H32O5S

Molecular Weight: 408.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C/Sc1ccccc1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C22H32O5S/c1-13(12-28-17-7-5-4-6-8-17)9-18-21(25)20(24)16(11-26-18)10-19-22(27-19)14(2)15(3)23/h4-8,12,14-16,18-25H,9-11H2,1-3H3/b13-12-/t14-,15-,16-,18-,19-,20+,21-,22-/m0/s1

Standard InChI Key:  YEPRDHNCJFSDDD-HLJCOIPGSA-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: 408.56

Molecular Weight (Monoisotopic): 408.1970

AlogP: 2.98

#Rotatable Bonds: 8

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.10

CX Basic pKa:

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: 1.47

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