ID: ALA465862

Max Phase: Preclinical

Molecular Formula: C29H54N2O8

Molecular Weight: 558.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)CCC)C(C)C

Standard InChI:  InChI=1S/C29H54N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-18-23(34)30-24(20(3)4)28(37)39-29-25(31-22(33)17-6-2)27(36)26(35)21(19-32)38-29/h20-21,24-27,29,32,35-36H,5-19H2,1-4H3,(H,30,34)(H,31,33)/t21-,24+,25-,26-,27-,29-/m1/s1

Standard InChI Key:  LGELFTOGZAFDTM-LRNCLYFHSA-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: 558.76

Molecular Weight (Monoisotopic): 558.3880

AlogP: 3.10

#Rotatable Bonds: 20

Polar Surface Area: 154.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.05

CX Basic pKa:

CX LogP: 4.31

CX LogD: 4.31

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: 0.59

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