ID: ALA464858

Max Phase: Preclinical

Molecular Formula: C26H46N2O8

Molecular Weight: 514.66

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H46N2O8/c1-3-5-7-9-11-13-19-15-23(31)27-22(18-30)26(34)36-20(14-12-10-8-6-4-2)16-24(32)28-21(17-29)25(33)35-19/h19-22,29-30H,3-18H2,1-2H3,(H,27,31)(H,28,32)/t19-,20-,21+,22+/m1/s1

Standard InChI Key:  NMEMNUVHBNAERZ-CZYKHXBRSA-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: 514.66

Molecular Weight (Monoisotopic): 514.3254

AlogP: 2.28

#Rotatable Bonds: 14

Polar Surface Area: 151.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: 1.10

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