ID: ALA3577070

Max Phase: Preclinical

Molecular Formula: C42H73N5O9

Molecular Weight: 792.07

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](CCOC(C)=O)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O

Standard InChI:  InChI=1S/C42H73N5O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(51)45-38(32(6)49)42(55)47-27-30(4)26-35(47)40(53)46-37(29(2)3)41(54)44-34(24-25-56-33(7)50)39(52)43-31(5)28-48/h15-16,28-32,34-35,37-38,49H,8-14,17-27H2,1-7H3,(H,43,52)(H,44,54)(H,45,51)(H,46,53)/b16-15-/t30-,31+,32-,34+,35+,37+,38+/m1/s1

Standard InChI Key:  DBROSQBUZSJJTF-DXRGBPBVSA-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: 792.07

Molecular Weight (Monoisotopic): 791.5408

AlogP: 4.41

#Rotatable Bonds: 29

Polar Surface Area: 200.31

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.79

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 0

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: 0.56

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]

2. Takahashi JA, Barbosa BVR, Lima MTNS, Cardoso PG, Contigli C, Pimenta LPS..  (2021)  Antiviral fungal metabolites and some insights into their contribution to the current COVID-19 pandemic.,  46  [PMID:34438338] [10.1016/j.bmc.2021.116366]

Source

Source(1):

• Scientific Literature