ID: ALA464876

Max Phase: Preclinical

Molecular Formula: C24H42N2O8

Molecular Weight: 486.61

Molecule Type: Small molecule

Representations

Synonyms (1): Serratamolide E
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCC[C@@H]1CC(=O)N[C@@H](CO)C(=O)O[C@H](CCCCC)CC(=O)N[C@@H](CO)C(=O)O1

Standard InChI:  InChI=1S/C24H42N2O8/c1-3-5-7-8-10-12-18-14-22(30)26-19(15-27)23(31)33-17(11-9-6-4-2)13-21(29)25-20(16-28)24(32)34-18/h17-20,27-28H,3-16H2,1-2H3,(H,25,29)(H,26,30)/t17-,18-,19+,20+/m1/s1

Standard InChI Key:  PTVPABPUSZNBMJ-ZRNYENFQSA-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: 486.61

Molecular Weight (Monoisotopic): 486.2941

AlogP: 1.50

#Rotatable Bonds: 12

Polar Surface Area: 151.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.60

CX Basic pKa:

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.24

Np Likeness Score: 1.17

References

1. Dwivedi D, Jansen R, Molinari G, Nimtz M, Johri BN, Wray V..  (2008)  Antimycobacterial serratamolides and diacyl peptoglucosamine derivatives from Serratia sp.,  71  (4): [PMID:18303848] [10.1021/np7007126]

Source

Source(1):

• Scientific Literature