ID: ALA4213672

Max Phase: Preclinical

Molecular Formula: C24H43NO9

Molecular Weight: 489.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C[C@](OC)([C@H](O)C(=O)N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](CO)OC)O2)O[C@H](C)[C@@H]1C

Standard InChI:  InChI=1S/C24H43NO9/c1-13-11-24(32-8,34-15(3)14(13)2)20(28)21(29)25-22(31-7)17-10-18(27)23(4,5)19(33-17)9-16(12-26)30-6/h14-20,22,26-28H,1,9-12H2,2-8H3,(H,25,29)/t14-,15-,16+,17+,18-,19-,20-,22+,24-/m1/s1

Standard InChI Key:  RYMNJJUXEZDWPS-FQZCGRDXSA-N

Molecule Features

Natural Product: Yes

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: 489.61

Molecular Weight (Monoisotopic): 489.2938

AlogP: 0.72

#Rotatable Bonds: 10

Polar Surface Area: 135.94

Molecular Species: BASE

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.13

CX Basic pKa: 21.53

CX LogP: 0.42

CX LogD: 0.42

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: 2.81

References

1. Schleissner C, Cañedo LM, Rodríguez P, Crespo C, Zúñiga P, Peñalver A, de la Calle F, Cuevas C..  (2017)  Bacterial Production of a Pederin Analogue by a Free-Living Marine Alphaproteobacterium.,  80  (7): [PMID:28696720] [10.1021/acs.jnatprod.7b00408]

Source

Source(1):

• Scientific Literature