ID: ALA3577071

Max Phase: Preclinical

Molecular Formula: C40H71N5O8

Molecular Weight: 750.04

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

Standard InChI:  InChI=1S/C40H71N5O8/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/h14-15,27-33,35-36,46,48H,7-13,16-26H2,1-6H3,(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:  CZLLOPRJUYUCQD-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: 750.04

Molecular Weight (Monoisotopic): 749.5303

AlogP: 3.84

#Rotatable Bonds: 28

Polar Surface Area: 194.24

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.83

CX Basic pKa:

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.04

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. Bernatchez JA, Tran LT, Li J, Luan Y, Siqueira-Neto JL, Li R..  (2020)  Drugs for the Treatment of Zika Virus Infection.,  63  (2): [PMID:31549836] [10.1021/acs.jmedchem.9b00775]

Source

Source(1):

• Scientific Literature