ID: ALA464667

Max Phase: Preclinical

Molecular Formula: C30H56N2O8

Molecular Weight: 572.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC(=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/C30H56N2O8/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-24(35)31-25(21(3)4)29(38)40-30-26(32-23(34)18-6-2)28(37)27(36)22(20-33)39-30/h21-22,25-28,30,33,36-37H,5-20H2,1-4H3,(H,31,35)(H,32,34)/t22-,25+,26-,27-,28-,30-/m1/s1

Standard InChI Key:  KHSLDHWSUXNVCW-SONSSPRBSA-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: 572.78

Molecular Weight (Monoisotopic): 572.4037

AlogP: 3.49

#Rotatable Bonds: 21

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: 4.75

CX LogD: 4.75

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: 0.57

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