ID: ALA5278772

Max Phase: Preclinical

Molecular Formula: C39H72N4O9

Molecular Weight: 741.02

Representations

Canonical SMILES:  CCC(C)CCCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O

Standard InChI:  InChI=1S/C39H72N4O9/c1-10-28(8)17-15-13-11-12-14-16-18-29(44)24-34(45)40-30(19-20-35(46)52-9)36(47)41-31(21-25(2)3)37(48)42-32(22-26(4)5)38(49)43-33(39(50)51)23-27(6)7/h25-33,44H,10-24H2,1-9H3,(H,40,45)(H,41,47)(H,42,48)(H,43,49)(H,50,51)/t28?,29-,30+,31+,32+,33+/m1/s1

Standard InChI Key:  DXCGBYCPMYNZGA-IQNMQHFLSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 741.02

Molecular Weight (Monoisotopic): 740.5299

AlogP: 5.02

#Rotatable Bonds: 29

Polar Surface Area: 200.23

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 4.08

CX Basic pKa:

CX LogP: 5.83

CX LogD: 2.72

Aromatic Rings: 0

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: 0.45

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

Source

Source(1):

• Scientific Literature