ID: ALA3577072

Max Phase: Preclinical

Molecular Formula: C40H73N5O8

Molecular Weight: 752.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)N[C@@H](C)CO)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C40H73N5O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(49)43-36(31(6)48)40(53)45-26-29(4)25-33(45)38(51)44-35(28(2)3)39(52)42-32(23-24-46)37(50)41-30(5)27-47/h14-15,28-33,35-36,46-48H,7-13,16-27H2,1-6H3,(H,41,50)(H,42,52)(H,43,49)(H,44,51)/b15-14-/t29-,30+,31-,32+,33+,35+,36+/m1/s1

Standard InChI Key:  VULIFPFQJURAKE-AFRNNPFGSA-N

Molecule Features

Natural Product: No

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: 752.05

Molecular Weight (Monoisotopic): 751.5459

AlogP: 3.63

#Rotatable Bonds: 28

Polar Surface Area: 197.40

Molecular Species: NEUTRAL

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.92

CX Basic pKa:

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: 0.36

References

1. Ortíz-López FJ, Monteiro MC, González-Menéndez V, Tormo JR, Genilloud O, Bills GF, Vicente F, Zhang C, Roemer T, Singh SB, Reyes F..  (2015)  Cyclic colisporifungin and linear cavinafungins, antifungal lipopeptides isolated from Colispora cavincola.,  78  (3): [PMID:25636062] [10.1021/np500854j]

Source

Source(1):

• Scientific Literature