ID: ALA40757

Max Phase: Preclinical

Molecular Formula: C27H48O8

Molecular Weight: 500.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCCCCCCCOC/C=C(\C)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/C27H48O8/c1-18(12-14-33-13-10-8-6-5-7-9-11-24(29)32-4)15-22-26(31)25(30)21(17-34-22)16-23-27(35-23)19(2)20(3)28/h12,19-23,25-28,30-31H,5-11,13-17H2,1-4H3/b18-12+/t19-,20-,21?,22-,23-,25+,26-,27-/m0/s1

Standard InChI Key:  MQAUSJXEFGJXLU-ZYWLTLGLSA-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: 500.67

Molecular Weight (Monoisotopic): 500.3349

AlogP: 3.15

#Rotatable Bonds: 17

Polar Surface Area: 117.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.10

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.12

Np Likeness Score: 1.70

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